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

40344589

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-ethoxyphenyl)-5-isopropyl-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(3-ethoxyphenyl)-5-isopro…

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)	4.15	9.21	-9.16	1	6	0	67	391.471	6	↓ MOL2 SDF SMILES Flexibase

40344803

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-chlorophenyl)-5-isopropyl-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(4-chlorophenyl)-5-isopro…

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)	4.42	9.5	-9.43	1	5	0	58	381.863	4	↓ MOL2 SDF SMILES Flexibase

40344821

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (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)	4.62	9.81	-9.4	1	5	0	58	381.863	5	↓ MOL2 SDF SMILES Flexibase

40344857

Analogs

Draw Identity 99% 90% 80% 70%

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

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)	5.79	11.25	-11.95	1	5	0	58	430.335	6	↓ MOL2 SDF SMILES Flexibase

40344528

Analogs

15920835
15920836

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-ethoxy-3-methoxy-phenyl)-3-(4-methoxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-c] (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)	3.34	8.85	-14.18	1	8	0	86	451.523	10	↓ MOL2 SDF SMILES Flexibase

40344856

Analogs

Draw Identity 99% 90% 80% 70%

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

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)	5.02	10.03	-7.53	1	5	0	58	416.308	4	↓ MOL2 SDF SMILES Flexibase

40344527

Analogs

15920835
15920836

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-ethoxy-3-methoxy-phenyl)-3-(4-methoxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-c] (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)	3.34	8.03	-13.17	1	8	0	86	451.523	10	↓ MOL2 SDF SMILES Flexibase

40344800

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-chlorophenyl)-5-isobutyl-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(4-chlorophenyl)-5-isobut…

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)	4.87	10.72	-10.17	1	5	0	58	395.89	5	↓ MOL2 SDF SMILES Flexibase

40344799

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-chlorophenyl)-5-isobutyl-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(4-chlorophenyl)-5-isobut…

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)	4.87	10.38	-9.19	1	5	0	58	395.89	5	↓ MOL2 SDF SMILES Flexibase

40344774

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-tert-butyl-4-(3-chlorophenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-5-tert-butyl-4-(3-chlorophe…

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)	4.91	9.96	-8.51	1	5	0	58	395.89	4	↓ MOL2 SDF SMILES Flexibase

40344773

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-tert-butyl-4-(3-chlorophenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-5-tert-butyl-4-(3-chlorophe…

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)	4.91	9.61	-7.88	1	5	0	58	395.89	4	↓ MOL2 SDF SMILES Flexibase

40344770

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3-chlorophenyl)-3-(4-methoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (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)	4.60	9.75	-9.32	1	5	0	58	381.863	5	↓ MOL2 SDF SMILES Flexibase

40344769

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-chlorophenyl)-3-(4-methoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (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)	4.60	9.8	-8.46	1	5	0	58	381.863	5	↓ MOL2 SDF SMILES Flexibase

40344766

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3-chlorophenyl)-5-(2-methoxyethyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-on (4S)-4-(3-chlorophenyl)-5-(2-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)	3.71	8.33	-11.71	1	6	0	67	397.862	6	↓ MOL2 SDF SMILES Flexibase

40344765

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-chlorophenyl)-5-(2-methoxyethyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-on (4R)-4-(3-chlorophenyl)-5-(2-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)	3.71	8.2	-8.64	1	6	0	67	397.862	6	↓ MOL2 SDF SMILES Flexibase

40344855

Analogs

Draw Identity 99% 90% 80% 70%

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

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)	5.02	9.91	-7.49	1	5	0	58	416.308	4	↓ MOL2 SDF SMILES Flexibase

40344758

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3-chlorophenyl)-3-(4-methoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (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)	5.66	11.31	-9.2	1	5	0	58	409.917	7	↓ MOL2 SDF SMILES Flexibase

40344757

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-chlorophenyl)-3-(4-methoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (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)	5.66	11.37	-8.43	1	5	0	58	409.917	7	↓ MOL2 SDF SMILES Flexibase

40344752

Analogs

Draw Identity 99% 90% 80% 70%

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

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)	5.16	10.52	-9.28	1	5	0	58	395.89	6	↓ MOL2 SDF SMILES Flexibase

40344751

Analogs

Draw Identity 99% 90% 80% 70%

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

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)	5.16	10.58	-8.42	1	5	0	58	395.89	6	↓ MOL2 SDF SMILES Flexibase

40344750

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3-chlorophenyl)-5-isopropyl-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(3-chlorophenyl)-5-isopro…

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)	4.39	9.84	-9.18	1	5	0	58	381.863	4	↓ MOL2 SDF SMILES Flexibase

40344749

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-chlorophenyl)-5-isopropyl-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(3-chlorophenyl)-5-isopro…

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)	4.39	9.49	-8.47	1	5	0	58	381.863	4	↓ MOL2 SDF SMILES Flexibase

40344746

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3-chlorophenyl)-5-isobutyl-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(3-chlorophenyl)-5-isobut…

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)	4.84	10.18	-8.88	1	5	0	58	395.89	5	↓ MOL2 SDF SMILES Flexibase

40344745

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-chlorophenyl)-5-isobutyl-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(3-chlorophenyl)-5-isobut…

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)	4.84	10.37	-8.17	1	5	0	58	395.89	5	↓ MOL2 SDF SMILES Flexibase

40344740

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3-chlorophenyl)-3-(4-methoxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (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)	3.98	8.82	-11.05	1	6	0	67	411.889	7	↓ MOL2 SDF SMILES Flexibase

40344739

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-chlorophenyl)-3-(4-methoxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (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)	3.98	8.87	-10.09	1	6	0	67	411.889	7	↓ MOL2 SDF SMILES Flexibase

40344806

Analogs

Draw Identity 99% 90% 80% 70%

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

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)	5.18	10.53	-10.7	1	5	0	58	395.89	6	↓ MOL2 SDF SMILES Flexibase

40344580

Analogs

15920813
15920814
15920825
15920826

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3-ethoxyphenyl)-3-(4-methoxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (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)	3.73	8.94	-11.3	1	7	0	77	421.497	9	↓ MOL2 SDF SMILES Flexibase

40344718

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-tert-butyl-4-(2-chlorophenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-5-tert-butyl-4-(2-chlorophe…

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)	4.88	9.65	-7.99	1	5	0	58	395.89	4	↓ MOL2 SDF SMILES Flexibase

40344717

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-tert-butyl-4-(2-chlorophenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-5-tert-butyl-4-(2-chlorophe…

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)	4.88	9.52	-8.08	1	5	0	58	395.89	4	↓ MOL2 SDF SMILES Flexibase

40344714

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-chlorophenyl)-3-(4-methoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (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)	4.58	9.48	-8.48	1	5	0	58	381.863	5	↓ MOL2 SDF SMILES Flexibase

40344713

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(2-chlorophenyl)-3-(4-methoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (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)	4.58	9.96	-11.89	1	5	0	58	381.863	5	↓ MOL2 SDF SMILES Flexibase

40344704

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-chlorophenyl)-3-(4-methoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (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)	5.64	11.04	-8.32	1	5	0	58	409.917	7	↓ MOL2 SDF SMILES Flexibase

40344703

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(2-chlorophenyl)-3-(4-methoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (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)	5.64	11.52	-11.85	1	5	0	58	409.917	7	↓ MOL2 SDF SMILES Flexibase

40344698

Analogs

Draw Identity 99% 90% 80% 70%

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

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)	5.14	10.26	-8.39	1	5	0	58	395.89	6	↓ MOL2 SDF SMILES Flexibase

40344697

Analogs

Draw Identity 99% 90% 80% 70%

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

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)	5.14	10.74	-11.83	1	5	0	58	395.89	6	↓ MOL2 SDF SMILES Flexibase

40344696

Analogs

Draw Identity 99% 90% 80% 70%

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

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)	4.37	9.51	-8.36	1	5	0	58	381.863	4	↓ MOL2 SDF SMILES Flexibase

40344695

Analogs

Draw Identity 99% 90% 80% 70%

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

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)	4.37	9.4	-8.48	1	5	0	58	381.863	4	↓ MOL2 SDF SMILES Flexibase

40344692

Analogs

Draw Identity 99% 90% 80% 70%

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

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)	4.82	9.9	-8.05	1	5	0	58	395.89	5	↓ MOL2 SDF SMILES Flexibase

40344691

Analogs

Draw Identity 99% 90% 80% 70%

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

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)	4.82	10.53	-11.59	1	5	0	58	395.89	5	↓ MOL2 SDF SMILES Flexibase

40344666

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-tert-butyl-4-(3-ethoxy-4-hydroxy-phenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol (4S)-5-tert-butyl-4-(3-ethoxy-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)	3.97	7.52	-12.25	2	7	0	88	421.497	6	↓ MOL2 SDF SMILES Flexibase

40344665

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-tert-butyl-4-(3-ethoxy-4-hydroxy-phenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol (4R)-5-tert-butyl-4-(3-ethoxy-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)	3.97	7.11	-10.33	2	7	0	88	421.497	6	↓ MOL2 SDF SMILES Flexibase

40344660

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3-ethoxy-4-hydroxy-phenyl)-5-(2-methoxyethyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]p (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)	2.77	6.06	-15.47	2	8	0	97	423.469	8	↓ MOL2 SDF SMILES Flexibase

40344659

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-ethoxy-4-hydroxy-phenyl)-5-(2-methoxyethyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]p (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)	2.77	5.49	-11.03	2	8	0	97	423.469	8	↓ MOL2 SDF SMILES Flexibase

40344652

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3-ethoxy-4-hydroxy-phenyl)-3-(4-methoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (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)	4.72	8.85	-12.51	2	7	0	88	435.524	9	↓ MOL2 SDF SMILES Flexibase

40344651

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-ethoxy-4-hydroxy-phenyl)-3-(4-methoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (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)	4.72	8.86	-11.35	2	7	0	88	435.524	9	↓ MOL2 SDF SMILES Flexibase

40344646

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-butyl-4-(3-ethoxy-4-hydroxy-phenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-on (4S)-5-butyl-4-(3-ethoxy-4-hydro…

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)	4.22	8.07	-12.58	2	7	0	88	421.497	8	↓ MOL2 SDF SMILES Flexibase

40344645

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-butyl-4-(3-ethoxy-4-hydroxy-phenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-on (4R)-5-butyl-4-(3-ethoxy-4-hydro…

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)	4.22	8.08	-11.37	2	7	0	88	421.497	8	↓ MOL2 SDF SMILES Flexibase

40344644

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3-ethoxy-4-hydroxy-phenyl)-5-isopropyl-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol- (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)	3.46	7.4	-12.92	2	7	0	88	407.47	6	↓ MOL2 SDF SMILES Flexibase

40344643

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-ethoxy-4-hydroxy-phenyl)-5-isopropyl-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol- (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)	3.46	6.98	-10.9	2	7	0	88	407.47	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 17865
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 = 17865 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=17865&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": "17865"        

    });
</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