ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

40344532

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-ethoxy-3-methoxy-phenyl)-3-(4-methoxyphenyl)-5-(2-morpholinoethyl)-1,4-dihydropyrrolo[3,4- (4S)-4-(4-ethoxy-3-methoxy-pheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.97	7.5	-14.38	1	9	0	89	492.576	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	9.76	-53.05	2	9	1	90	493.584	9	↓ MOL2 SDF SMILES Flexibase

40344798

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(2-morpholinoethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6 (4S)-4-(4-chlorophenyl)-3-(4-met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.62	7.46	-12.09	1	7	0	71	452.942	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.62	9.73	-46.83	2	7	1	72	453.95	6	↓ MOL2 SDF SMILES Flexibase

40344797

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(2-morpholinoethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6 (4R)-4-(4-chlorophenyl)-3-(4-met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.62	7.57	-10.54	1	7	0	71	452.942	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.62	9.84	-47.47	2	7	1	72	453.95	6	↓ MOL2 SDF SMILES Flexibase

40344744

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3-chlorophenyl)-3-(4-methoxyphenyl)-5-(2-morpholinoethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6 (4S)-4-(3-chlorophenyl)-3-(4-met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.60	7.45	-10.66	1	7	0	71	452.942	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	9.73	-46.11	2	7	1	72	453.95	6	↓ MOL2 SDF SMILES Flexibase

40344743

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-chlorophenyl)-3-(4-methoxyphenyl)-5-(2-morpholinoethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6 (4R)-4-(3-chlorophenyl)-3-(4-met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.60	7.56	-10	1	7	0	71	452.942	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	9.84	-46.44	2	7	1	72	453.95	6	↓ MOL2 SDF SMILES Flexibase

40344690

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-chlorophenyl)-3-(4-methoxyphenyl)-5-(2-morpholinoethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6 (4R)-4-(2-chlorophenyl)-3-(4-met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.57	7.18	-9.49	1	7	0	71	452.942	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.57	9.45	-42.93	2	7	1	72	453.95	6	↓ MOL2 SDF SMILES Flexibase

40344689

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(2-chlorophenyl)-3-(4-methoxyphenyl)-5-(2-morpholinoethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6 (4S)-4-(2-chlorophenyl)-3-(4-met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.57	6.8	-9.63	1	7	0	71	452.942	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.57	9.06	-42.46	2	7	1	72	453.95	6	↓ MOL2 SDF SMILES Flexibase

40344638

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3-ethoxy-4-hydroxy-phenyl)-3-(4-methoxyphenyl)-5-(2-morpholinoethyl)-1,4-dihydropyrrolo[3,4- (4S)-4-(3-ethoxy-4-hydroxy-pheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.66	5.43	-14.4	2	9	0	100	478.549	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.66	7.69	-54.33	3	9	1	101	479.557	8	↓ MOL2 SDF SMILES Flexibase

40344637

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-ethoxy-4-hydroxy-phenyl)-3-(4-methoxyphenyl)-5-(2-morpholinoethyl)-1,4-dihydropyrrolo[3,4- (4R)-4-(3-ethoxy-4-hydroxy-pheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.66	4.57	-12.19	2	9	0	100	478.549	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.66	6.84	-45.68	3	9	1	101	479.557	8	↓ MOL2 SDF SMILES Flexibase

40344850

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-5-(2-morpholinoethyl)-1,4-dihydropyrrolo[3,4-c]pyraz (4R)-4-(2,4-dichlorophenyl)-3-(4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.23	7.29	-8.83	1	7	0	71	487.387	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.23	9.56	-40.27	2	7	1	72	488.395	6	↓ MOL2 SDF SMILES Flexibase

40344478

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-5-(2-morpholinoethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6 (4S)-4-(4-ethoxyphenyl)-3-(4-met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.38	7.6	-13.02	1	8	0	80	462.55	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.38	9.87	-50.72	2	8	1	81	463.558	8	↓ MOL2 SDF SMILES Flexibase

40344477

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-5-(2-morpholinoethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6 (4R)-4-(4-ethoxyphenyl)-3-(4-met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.38	6.8	-11.96	1	8	0	80	462.55	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.38	9.06	-44.5	2	8	1	81	463.558	8	↓ MOL2 SDF SMILES Flexibase

40344849

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-5-(2-morpholinoethyl)-1,4-dihydropyrrolo[3,4-c]pyraz (4S)-4-(2,4-dichlorophenyl)-3-(4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.23	8.07	-8.92	1	7	0	71	487.387	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.23	10.32	-45.9	2	7	1	72	488.395	6	↓ MOL2 SDF SMILES Flexibase

40344584

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3-ethoxyphenyl)-3-(4-methoxyphenyl)-5-(2-morpholinoethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6 (4S)-4-(3-ethoxyphenyl)-3-(4-met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.35	7.6	-10.95	1	8	0	80	462.55	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	9.87	-46.93	2	8	1	81	463.558	8	↓ MOL2 SDF SMILES Flexibase

40344583

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-ethoxyphenyl)-3-(4-methoxyphenyl)-5-(2-morpholinoethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6 (4R)-4-(3-ethoxyphenyl)-3-(4-met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.35	6.8	-10.55	1	8	0	80	462.55	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	9.07	-44.26	2	8	1	81	463.558	8	↓ MOL2 SDF SMILES Flexibase

40336415

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-(2-morpholinoethyl)-4-(4-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-5-(2-morpholinoethyl)-4-(4-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.85	8.46	-13.8	1	9	0	107	433.468	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.85	10.73	-54.46	2	9	1	108	434.476	6	↓ MOL2 SDF SMILES Flexibase

40336417

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-(2-morpholinoethyl)-4-(4-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-5-(2-morpholinoethyl)-4-(4-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.85	8.36	-16.28	1	9	0	107	433.468	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.85	10.62	-54.33	2	9	1	108	434.476	6	↓ MOL2 SDF SMILES Flexibase

40344531

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-ethoxy-3-methoxy-phenyl)-3-(4-methoxyphenyl)-5-(2-morpholinoethyl)-1,4-dihydropyrrolo[3,4- (4R)-4-(4-ethoxy-3-methoxy-pheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.97	6.63	-12.56	1	9	0	89	492.576	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	8.9	-47.37	2	9	1	90	493.584	9	↓ MOL2 SDF SMILES Flexibase

40336519

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-(2-morpholinoethyl)-4-(3-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-5-(2-morpholinoethyl)-4-(3-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.82	8.45	-11.74	1	9	0	107	433.468	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.82	10.73	-51.27	2	9	1	108	434.476	6	↓ MOL2 SDF SMILES Flexibase

40336521

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-(2-morpholinoethyl)-4-(3-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-5-(2-morpholinoethyl)-4-(3-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.82	8.35	-12.45	1	9	0	107	433.468	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.82	10.61	-52.8	2	9	1	108	434.476	6	↓ MOL2 SDF SMILES Flexibase

40336622

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-hydroxyphenyl)-5-(2-morpholinoethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(4-hydroxyphenyl)-5-(2-mo…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.41	4.9	-11.8	2	7	0	82	404.47	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.41	7.17	-47.87	3	7	1	83	405.478	5	↓ MOL2 SDF SMILES Flexibase

40336623

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-hydroxyphenyl)-5-(2-morpholinoethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(4-hydroxyphenyl)-5-(2-mo…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.41	4.8	-12.75	2	7	0	82	404.47	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.41	7.06	-45.17	3	7	1	83	405.478	5	↓ MOL2 SDF SMILES Flexibase

40336721

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-ethylphenyl)-5-(2-morpholinoethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(4-ethylphenyl)-5-(2-morp…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.80	8.72	-10.2	1	6	0	61	416.525	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.80	10.98	-43.17	2	6	1	63	417.533	6	↓ MOL2 SDF SMILES Flexibase

40336723

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-ethylphenyl)-5-(2-morpholinoethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(4-ethylphenyl)-5-(2-morp…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.80	9.51	-10.93	1	6	0	61	416.525	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.80	11.78	-47.62	2	6	1	63	417.533	6	↓ MOL2 SDF SMILES Flexibase

40336825

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-isopropylphenyl)-5-(2-morpholinoethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(4-isopropylphenyl)-5-(2-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.40	9.2	-10.16	1	6	0	61	430.552	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.40	11.46	-43.26	2	6	1	63	431.56	6	↓ MOL2 SDF SMILES Flexibase

40336827

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-isopropylphenyl)-5-(2-morpholinoethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(4-isopropylphenyl)-5-(2-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.40	10	-10.8	1	6	0	61	430.552	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.40	12.27	-47.71	2	6	1	63	431.56	6	↓ MOL2 SDF SMILES Flexibase

40336926

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-methoxyphenyl)-5-(2-morpholinoethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(4-methoxyphenyl)-5-(2-mo…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.94	6.57	-11.92	1	7	0	71	418.497	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.94	8.85	-44.2	2	7	1	72	419.505	6	↓ MOL2 SDF SMILES Flexibase

40336928

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-methoxyphenyl)-5-(2-morpholinoethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(4-methoxyphenyl)-5-(2-mo…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.94	7.38	-12.89	1	7	0	71	418.497	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.94	9.65	-50.31	2	7	1	72	419.505	6	↓ MOL2 SDF SMILES Flexibase

40337032

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-methylsulfanylphenyl)-5-(2-morpholinoethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-on (4R)-4-(4-methylsulfanylphenyl)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.32	8.3	-11.57	1	6	0	61	434.565	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.32	10.57	-44.06	2	6	1	63	435.573	6	↓ MOL2 SDF SMILES Flexibase

40337034

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-methylsulfanylphenyl)-5-(2-morpholinoethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-on (4S)-4-(4-methylsulfanylphenyl)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.32	9.1	-12.57	1	6	0	61	434.565	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.32	11.38	-50.42	2	6	1	63	435.573	6	↓ MOL2 SDF SMILES Flexibase

40337141

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(2,4-dimethoxyphenyl)-5-(2-morpholinoethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(2,4-dimethoxyphenyl)-5-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.93	6.11	-10.59	1	8	0	80	448.523	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	8.39	-43.23	2	8	1	81	449.531	7	↓ MOL2 SDF SMILES Flexibase

40337143

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2,4-dimethoxyphenyl)-5-(2-morpholinoethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(2,4-dimethoxyphenyl)-5-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.93	6.95	-13.61	1	8	0	80	448.523	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	9.21	-49.94	2	8	1	81	449.531	7	↓ MOL2 SDF SMILES Flexibase

40337235

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3,4-dimethoxyphenyl)-5-(2-morpholinoethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(3,4-dimethoxyphenyl)-5-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.53	6.42	-12.15	1	8	0	80	448.523	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.53	8.68	-46.59	2	8	1	81	449.531	7	↓ MOL2 SDF SMILES Flexibase

40337237

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3,4-dimethoxyphenyl)-5-(2-morpholinoethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(3,4-dimethoxyphenyl)-5-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.53	7.28	-14.15	1	8	0	80	448.523	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.53	9.55	-52.63	2	8	1	81	449.531	7	↓ MOL2 SDF SMILES Flexibase

40337334

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-hydroxy-3,5-dimethoxy-phenyl)-5-(2-morpholinoethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyra (4R)-4-(4-hydroxy-3,5-dimethoxy-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.24	4.23	-13.06	2	9	0	100	464.522	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	6.49	-46.71	3	9	1	101	465.53	7	↓ MOL2 SDF SMILES Flexibase

40337337

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-hydroxy-3,5-dimethoxy-phenyl)-5-(2-morpholinoethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyra (4S)-4-(4-hydroxy-3,5-dimethoxy-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.24	5.09	-16.06	2	9	0	100	464.522	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	7.36	-56.71	3	9	1	101	465.53	7	↓ MOL2 SDF SMILES Flexibase

40337442

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-ethoxyphenyl)-5-(2-morpholinoethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(4-ethoxyphenyl)-5-(2-mor…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.32	7.5	-11.73	1	7	0	71	432.524	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.32	9.78	-44.02	2	7	1	72	433.532	7	↓ MOL2 SDF SMILES Flexibase

40337444

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-ethoxyphenyl)-5-(2-morpholinoethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(4-ethoxyphenyl)-5-(2-mor…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.32	8.31	-12.71	1	7	0	71	432.524	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.32	10.57	-50.24	2	7	1	72	433.532	7	↓ MOL2 SDF SMILES Flexibase

40337553

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-ethoxy-3-methoxy-phenyl)-5-(2-morpholinoethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6 (4R)-4-(4-ethoxy-3-methoxy-pheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.91	7.34	-11.99	1	8	0	80	462.55	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.91	9.6	-46.55	2	8	1	81	463.558	8	↓ MOL2 SDF SMILES Flexibase

40337555

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-ethoxy-3-methoxy-phenyl)-5-(2-morpholinoethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6 (4S)-4-(4-ethoxy-3-methoxy-pheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.91	8.2	-14.04	1	8	0	80	462.55	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.91	10.48	-52.43	2	8	1	81	463.558	8	↓ MOL2 SDF SMILES Flexibase

40337656

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-ethoxyphenyl)-5-(2-morpholinoethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(3-ethoxyphenyl)-5-(2-mor…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.30	7.5	-9.65	1	7	0	71	432.524	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.30	9.77	-43.16	2	7	1	72	433.532	7	↓ MOL2 SDF SMILES Flexibase

40337659

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3-ethoxyphenyl)-5-(2-morpholinoethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(3-ethoxyphenyl)-5-(2-mor…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.30	8.3	-10.62	1	7	0	71	432.524	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.30	10.56	-46.89	2	7	1	72	433.532	7	↓ MOL2 SDF SMILES Flexibase

40337764

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-ethoxy-4-hydroxy-phenyl)-5-(2-morpholinoethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6 (4R)-4-(3-ethoxy-4-hydroxy-pheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.60	5.27	-11.85	2	8	0	91	448.523	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	7.55	-44.96	3	8	1	92	449.531	7	↓ MOL2 SDF SMILES Flexibase

40337766

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3-ethoxy-4-hydroxy-phenyl)-5-(2-morpholinoethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6 (4S)-4-(3-ethoxy-4-hydroxy-pheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.60	6.13	-14.15	2	8	0	91	448.523	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	8.41	-53.86	3	8	1	92	449.531	7	↓ MOL2 SDF SMILES Flexibase

40337865

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(2-chlorophenyl)-5-(2-morpholinoethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(2-chlorophenyl)-5-(2-mor…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.52	7.5	-8.8	1	6	0	61	422.916	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.52	9.76	-40.71	2	6	1	63	423.924	5	↓ MOL2 SDF SMILES Flexibase

40337867

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-chlorophenyl)-5-(2-morpholinoethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(2-chlorophenyl)-5-(2-mor…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.52	7.89	-8.92	1	6	0	61	422.916	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.52	10.15	-42.07	2	6	1	63	423.924	5	↓ MOL2 SDF SMILES Flexibase

40337973

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-chlorophenyl)-5-(2-morpholinoethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(3-chlorophenyl)-5-(2-mor…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.54	8.26	-9.13	1	6	0	61	422.916	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.54	10.53	-45.52	2	6	1	63	423.924	5	↓ MOL2 SDF SMILES Flexibase

40337975

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3-chlorophenyl)-5-(2-morpholinoethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(3-chlorophenyl)-5-(2-mor…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.54	8.15	-9.85	1	6	0	61	422.916	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.54	10.42	-45.14	2	6	1	63	423.924	5	↓ MOL2 SDF SMILES Flexibase

40338181

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(2,4-dichlorophenyl)-5-(2-morpholinoethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(2,4-dichlorophenyl)-5-(2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.17	8.77	-8.06	1	6	0	61	457.361	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.17	11.03	-44.17	2	6	1	63	458.369	5	↓ MOL2 SDF SMILES Flexibase

40338183

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2,4-dichlorophenyl)-5-(2-morpholinoethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(2,4-dichlorophenyl)-5-(2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.17	7.99	-8.01	1	6	0	61	457.361	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.17	10.26	-39.41	2	6	1	63	458.369	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 17918
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 17918 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=17918&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "17918"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations