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ZINC Item

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40344760

Analogs

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

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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)	3.87	8.27	-10.97	1	7	0	71	466.969	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.87	10.54	-46.58	2	7	1	72	467.977	7	↓ MOL2 SDF SMILES Flexibase

40344759

Analogs

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

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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)	3.87	8.33	-10.25	1	7	0	71	466.969	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.87	10.6	-45.89	2	7	1	72	467.977	7	↓ MOL2 SDF SMILES Flexibase

40344706

Analogs

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

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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)	3.84	7.58	-9.75	1	7	0	71	466.969	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	9.84	-41.92	2	7	1	72	467.977	7	↓ MOL2 SDF SMILES Flexibase

40344705

Analogs

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

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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)	3.84	7.58	-9.99	1	7	0	71	466.969	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	9.84	-44.48	2	7	1	72	467.977	7	↓ MOL2 SDF SMILES Flexibase

40344654

Analogs

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

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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	6.2	-14.92	2	9	0	100	492.576	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.93	8.47	-53.55	3	9	1	101	493.584	9	↓ MOL2 SDF SMILES Flexibase

40344653

Analogs

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

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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	5.38	-12.54	2	9	0	100	492.576	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.93	7.63	-45.35	3	9	1	101	493.584	9	↓ MOL2 SDF SMILES Flexibase

40344600

Analogs

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

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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	8.37	-11.74	1	8	0	80	476.577	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	10.63	-47.35	2	8	1	81	477.585	9	↓ MOL2 SDF SMILES Flexibase

40344599

Analogs

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

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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	7.61	-10.99	1	8	0	80	476.577	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	9.86	-45.19	2	8	1	81	477.585	9	↓ MOL2 SDF SMILES Flexibase

40344494

Analogs

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

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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)	3.65	8.38	-13.36	1	8	0	80	476.577	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	10.64	-50.36	2	8	1	81	477.585	9	↓ MOL2 SDF SMILES Flexibase

40344814

Analogs

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

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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)	3.89	8.28	-12.45	1	7	0	71	466.969	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.89	10.55	-46.11	2	7	1	72	467.977	7	↓ MOL2 SDF SMILES Flexibase

40344813

Analogs

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

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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)	3.89	8.33	-11.17	1	7	0	71	466.969	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.89	10.6	-47.73	2	7	1	72	467.977	7	↓ MOL2 SDF SMILES Flexibase

40344866

Analogs

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

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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)	4.50	8.09	-9.24	1	7	0	71	501.414	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.50	10.35	-41.8	2	7	1	72	502.422	7	↓ MOL2 SDF SMILES Flexibase

40344865

Analogs

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

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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)	4.50	8.09	-9.3	1	7	0	71	501.414	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.50	10.35	-45.73	2	7	1	72	502.422	7	↓ MOL2 SDF SMILES Flexibase

40336447

Analogs

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

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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)	3.12	9.22	-14.53	1	9	0	107	447.495	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	11.48	-53.78	2	9	1	108	448.503	7	↓ MOL2 SDF SMILES Flexibase

40336449

Analogs

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

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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)	3.12	9.17	-16.57	1	9	0	107	447.495	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	11.44	-51.78	2	9	1	108	448.503	7	↓ MOL2 SDF SMILES Flexibase

40336551

Analogs

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

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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)	3.09	9.22	-12.12	1	9	0	107	447.495	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.09	11.48	-49.51	2	9	1	108	448.503	7	↓ MOL2 SDF SMILES Flexibase

40336553

Analogs

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

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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)	3.09	9.16	-12.75	1	9	0	107	447.495	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.09	11.43	-52.58	2	9	1	108	448.503	7	↓ MOL2 SDF SMILES Flexibase

40336652

Analogs

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

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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)	2.68	5.66	-12.46	2	7	0	82	418.497	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	7.92	-48.5	3	7	1	83	419.505	6	↓ MOL2 SDF SMILES Flexibase

40336654

Analogs

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

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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)	2.68	5.61	-13.08	2	7	0	82	418.497	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	7.88	-44.71	3	7	1	83	419.505	6	↓ MOL2 SDF SMILES Flexibase

40336753

Analogs

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

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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)	4.07	9.51	-10.5	1	6	0	61	430.552	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.07	11.74	-43.81	2	6	1	63	431.56	7	↓ MOL2 SDF SMILES Flexibase

40336755

Analogs

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

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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)	4.07	10.29	-11.28	1	6	0	61	430.552	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.07	12.55	-47.51	2	6	1	63	431.56	7	↓ MOL2 SDF SMILES Flexibase

40336855

Analogs

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

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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)	4.67	10	-10.44	1	6	0	61	444.579	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.67	12.26	-43.86	2	6	1	63	445.587	7	↓ MOL2 SDF SMILES Flexibase

40336857

Analogs

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

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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)	4.67	10.78	-11.16	1	6	0	61	444.579	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.67	13.04	-47.52	2	6	1	63	445.587	7	↓ MOL2 SDF SMILES Flexibase

40336957

Analogs

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

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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)	3.21	7.37	-12.03	1	7	0	71	432.524	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	9.64	-44	2	7	1	72	433.532	7	↓ MOL2 SDF SMILES Flexibase

40336959

Analogs

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

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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)	3.21	8.16	-13.22	1	7	0	71	432.524	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	10.42	-50.1	2	7	1	72	433.532	7	↓ MOL2 SDF SMILES Flexibase

40337063

Analogs

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

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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)	3.59	9.09	-11.7	1	6	0	61	448.592	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	11.36	-43.69	2	6	1	63	449.6	7	↓ MOL2 SDF SMILES Flexibase

40337065

Analogs

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

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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)	3.59	9.88	-12.86	1	6	0	61	448.592	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	12.14	-50.04	2	6	1	63	449.6	7	↓ MOL2 SDF SMILES Flexibase

40337161

Analogs

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

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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)	3.20	6.95	-10.98	1	8	0	80	462.55	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	9.23	-44.8	2	8	1	81	463.558	8	↓ MOL2 SDF SMILES Flexibase

40337163

Analogs

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

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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)	3.20	7.71	-14.47	1	8	0	80	462.55	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	9.97	-51.1	2	8	1	81	463.558	8	↓ MOL2 SDF SMILES Flexibase

40337268

Analogs

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

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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)	2.80	7.22	-12.5	1	8	0	80	462.55	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	9.48	-46.93	2	8	1	81	463.558	8	↓ MOL2 SDF SMILES Flexibase

40337270

Analogs

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

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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)	2.80	8.05	-14.53	1	8	0	80	462.55	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	10.32	-52.05	2	8	1	81	463.558	8	↓ MOL2 SDF SMILES Flexibase

40337365

Analogs

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

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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)	2.51	5.04	-13.15	2	9	0	100	478.549	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.51	7.29	-46.09	3	9	1	101	479.557	8	↓ MOL2 SDF SMILES Flexibase

40337367

Analogs

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

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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)	2.51	5.86	-16.43	2	9	0	100	478.549	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.51	8.14	-55.72	3	9	1	101	479.557	8	↓ MOL2 SDF SMILES Flexibase

40344546

Analogs

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

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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)	3.24	8.27	-14.74	1	9	0	89	506.603	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	10.54	-52.34	2	9	1	90	507.611	10	↓ MOL2 SDF SMILES Flexibase

40344545

Analogs

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

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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)	3.24	7.43	-12.84	1	9	0	89	506.603	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	9.7	-47.65	2	9	1	90	507.611	10	↓ MOL2 SDF SMILES Flexibase

40337475

Analogs

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

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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)	3.59	8.3	-11.92	1	7	0	71	446.551	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	10.56	-43.81	2	7	1	72	447.559	8	↓ MOL2 SDF SMILES Flexibase

40337477

Analogs

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

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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)	3.59	9.08	-13.09	1	7	0	71	446.551	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	11.35	-49.99	2	7	1	72	447.559	8	↓ MOL2 SDF SMILES Flexibase

40337581

Analogs

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

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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)	3.18	8.14	-12.34	1	8	0	80	476.577	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.18	10.4	-46.93	2	8	1	81	477.585	9	↓ MOL2 SDF SMILES Flexibase

40337583

Analogs

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

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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)	3.18	8.97	-14.29	1	8	0	80	476.577	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.18	11.24	-51.87	2	8	1	81	477.585	9	↓ MOL2 SDF SMILES Flexibase

40337689

Analogs

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

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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	8.31	-10.19	1	7	0	71	446.551	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	10.56	-44.36	2	7	1	72	447.559	8	↓ MOL2 SDF SMILES Flexibase

40337691

Analogs

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

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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	9.07	-11.04	1	7	0	71	446.551	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	11.34	-46.62	2	7	1	72	447.559	8	↓ MOL2 SDF SMILES Flexibase

40337796

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

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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)	2.87	6.08	-12.16	2	8	0	91	462.55	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	8.34	-44.79	3	8	1	92	463.558	8	↓ MOL2 SDF SMILES Flexibase

40337798

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

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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)	2.87	6.91	-14.61	2	8	0	91	462.55	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	9.17	-53.23	3	8	1	92	463.558	8	↓ MOL2 SDF SMILES Flexibase

40337897

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

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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)	3.79	9.23	-13.11	1	6	0	61	436.943	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.79	11.49	-49.53	2	6	1	63	437.951	6	↓ MOL2 SDF SMILES Flexibase

40337899

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

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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)	3.79	8.26	-9.13	1	6	0	61	436.943	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.79	10.55	-41.24	2	6	1	63	437.951	6	↓ MOL2 SDF SMILES Flexibase

40338005

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

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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)	3.81	9.02	-9.51	1	6	0	61	436.943	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.81	11.29	-45.03	2	6	1	63	437.951	6	↓ MOL2 SDF SMILES Flexibase

40338007

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

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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)	3.81	8.97	-10.25	1	6	0	61	436.943	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.81	11.23	-45.65	2	6	1	63	437.951	6	↓ MOL2 SDF SMILES Flexibase

40338110

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

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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)	3.84	9.03	-10.75	1	6	0	61	436.943	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	11.29	-47.11	2	6	1	63	437.951	6	↓ MOL2 SDF SMILES Flexibase

40338112

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

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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)	3.84	8.98	-11.95	1	6	0	61	436.943	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	11.24	-45.41	2	6	1	63	437.951	6	↓ MOL2 SDF SMILES Flexibase

40338213

Analogs

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

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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)	4.44	8.79	-8.24	1	6	0	61	471.388	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.44	11.06	-43.84	2	6	1	63	472.396	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 17942
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 = 17942 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=17942&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": "17942"        

    });
</script>

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