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ZINC Item

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40344515

Analogs

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Popular Name: (4R)-4-(4-ethoxyphenyl)-5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyraz (4R)-4-(4-ethoxyphenyl)-5-(3-imi…

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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)	3.45	12.3	-40.95	2	8	1	87	458.542	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	11.78	-20.45	1	8	0	85	457.534	9	↓ MOL2 SDF SMILES Flexibase

40344784

Analogs

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Popular Name: (4S)-4-(3-chlorophenyl)-5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyraz (4S)-4-(3-chlorophenyl)-5-(3-imi…

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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)	3.67	12.87	-43.64	2	7	1	77	448.934	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	12.36	-17.93	1	7	0	76	447.926	7	↓ MOL2 SDF SMILES Flexibase

40344783

Analogs

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Popular Name: (4R)-4-(3-chlorophenyl)-5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyraz (4R)-4-(3-chlorophenyl)-5-(3-imi…

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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)	3.67	13	-43.62	2	7	1	77	448.934	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	12.49	-17.49	1	7	0	76	447.926	7	↓ MOL2 SDF SMILES Flexibase

40344568

Analogs

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Popular Name: (4S)-4-(4-ethoxy-3-methoxy-phenyl)-5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[ (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)	3.04	12.88	-46.77	2	9	1	96	488.568	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	12.37	-21.55	1	9	0	95	487.56	10	↓ MOL2 SDF SMILES Flexibase

40344567

Analogs

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Popular Name: (4R)-4-(4-ethoxy-3-methoxy-phenyl)-5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[ (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)	3.04	12.2	-43.68	2	9	1	96	488.568	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	11.69	-19.94	1	9	0	95	487.56	10	↓ MOL2 SDF SMILES Flexibase

40344728

Analogs

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Popular Name: (4R)-4-(2-chlorophenyl)-5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyraz (4R)-4-(2-chlorophenyl)-5-(3-imi…

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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	12.61	-42.54	2	7	1	77	448.934	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	12.09	-16.59	1	7	0	76	447.926	7	↓ MOL2 SDF SMILES Flexibase

40344727

Analogs

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Popular Name: (4S)-4-(2-chlorophenyl)-5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyraz (4S)-4-(2-chlorophenyl)-5-(3-imi…

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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	12.95	-42.57	2	7	1	77	448.934	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	12.44	-17	1	7	0	76	447.926	7	↓ MOL2 SDF SMILES Flexibase

40344676

Analogs

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Popular Name: (4S)-4-(3-ethoxy-4-hydroxy-phenyl)-5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[ (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)	2.73	10.81	-47.57	3	9	1	107	474.541	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	10.3	-21.75	2	9	0	106	473.533	9	↓ MOL2 SDF SMILES Flexibase

40344675

Analogs

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Popular Name: (4R)-4-(3-ethoxy-4-hydroxy-phenyl)-5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[ (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)	2.73	10.13	-41.81	3	9	1	107	474.541	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	9.62	-20.23	2	9	0	106	473.533	9	↓ MOL2 SDF SMILES Flexibase

40344624

Analogs

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Popular Name: (4S)-4-(3-ethoxyphenyl)-5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyraz (4S)-4-(3-ethoxyphenyl)-5-(3-imi…

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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)	3.43	12.99	-42.57	2	8	1	87	458.542	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	12.48	-18.81	1	8	0	85	457.534	9	↓ MOL2 SDF SMILES Flexibase

40344623

Analogs

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Popular Name: (4R)-4-(3-ethoxyphenyl)-5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyraz (4R)-4-(3-ethoxyphenyl)-5-(3-imi…

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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)	3.43	12.3	-41.5	2	8	1	87	458.542	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	11.78	-17.97	1	8	0	85	457.534	9	↓ MOL2 SDF SMILES Flexibase

40344886

Analogs

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Popular Name: (4R)-4-(2,4-dichlorophenyl)-5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]p (4R)-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)	4.30	13.12	-41.51	2	7	1	77	483.379	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.30	12.6	-16.07	1	7	0	76	482.371	7	↓ MOL2 SDF SMILES Flexibase

40344885

Analogs

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Popular Name: (4S)-4-(2,4-dichlorophenyl)-5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]p (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)	4.30	13.46	-43.2	2	7	1	77	483.379	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.30	12.95	-16.46	1	7	0	76	482.371	7	↓ MOL2 SDF SMILES Flexibase

40344464

Analogs

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Popular Name: (4S)-4-(4-hydroxy-3,5-dimethoxy-phenyl)-5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1,4-dihydropyr (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)	2.38	9.35	-44.14	3	10	1	116	490.54	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	8.84	-23.07	2	10	0	115	489.532	9	↓ MOL2 SDF SMILES Flexibase

40344463

Analogs

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Popular Name: (4R)-4-(4-hydroxy-3,5-dimethoxy-phenyl)-5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1,4-dihydropyr (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)	2.38	9.51	-49.88	3	10	1	116	490.54	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	9	-21.78	2	10	0	115	489.532	9	↓ MOL2 SDF SMILES Flexibase

40344836

Analogs

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Popular Name: (4S)-4-(4-chlorophenyl)-5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyraz (4S)-4-(4-chlorophenyl)-5-(3-imi…

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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)	3.70	12.88	-43.2	2	7	1	77	448.934	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.70	12.37	-19.97	1	7	0	76	447.926	7	↓ MOL2 SDF SMILES Flexibase

40344835

Analogs

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Popular Name: (4R)-4-(4-chlorophenyl)-5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyraz (4R)-4-(4-chlorophenyl)-5-(3-imi…

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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)	3.70	13	-45.57	2	7	1	77	448.934	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.70	12.49	-18.41	1	7	0	76	447.926	7	↓ MOL2 SDF SMILES Flexibase

40336388

Analogs

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Popular Name: (4R)-5-(3-imidazol-1-ylpropyl)-3-phenyl-4-(p-tolyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-5-(3-imidazol-1-ylpropyl)-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)	3.41	13.45	-40.05	2	6	1	68	398.49	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.41	12.94	-18.11	1	6	0	67	397.482	6	↓ MOL2 SDF SMILES Flexibase

40336390

Analogs

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Popular Name: (4S)-5-(3-imidazol-1-ylpropyl)-3-phenyl-4-(p-tolyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-5-(3-imidazol-1-ylpropyl)-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)	3.41	14.13	-42.25	2	6	1	68	398.49	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.41	13.62	-18.14	1	6	0	67	397.482	6	↓ MOL2 SDF SMILES Flexibase

40336491

Analogs

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Popular Name: (4R)-5-(3-imidazol-1-ylpropyl)-4-(4-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-5-(3-imidazol-1-ylpropyl)-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)	2.92	13.9	-50.63	2	9	1	114	429.46	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	13.39	-21.7	1	9	0	113	428.452	7	↓ MOL2 SDF SMILES Flexibase

40336493

Analogs

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Popular Name: (4S)-5-(3-imidazol-1-ylpropyl)-4-(4-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-5-(3-imidazol-1-ylpropyl)-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)	2.92	13.78	-46.54	2	9	1	114	429.46	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	13.26	-24.75	1	9	0	113	428.452	7	↓ MOL2 SDF SMILES Flexibase

40336594

Analogs

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Popular Name: (4R)-5-(3-imidazol-1-ylpropyl)-4-(3-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-5-(3-imidazol-1-ylpropyl)-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)	2.90	13.9	-45.86	2	9	1	114	429.46	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.90	13.39	-19.2	1	9	0	113	428.452	7	↓ MOL2 SDF SMILES Flexibase

40336596

Analogs

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Popular Name: (4S)-5-(3-imidazol-1-ylpropyl)-4-(3-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-5-(3-imidazol-1-ylpropyl)-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)	2.90	13.77	-47.37	2	9	1	114	429.46	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.90	13.25	-18.92	1	9	0	113	428.452	7	↓ MOL2 SDF SMILES Flexibase

40336693

Analogs

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

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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)	2.48	10.34	-46.11	3	7	1	88	400.462	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	9.83	-19.34	2	7	0	87	399.454	6	↓ MOL2 SDF SMILES Flexibase

40336695

Analogs

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

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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)	2.48	10.21	-42.14	3	7	1	88	400.462	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	9.69	-20.44	2	7	0	87	399.454	6	↓ MOL2 SDF SMILES Flexibase

40336796

Analogs

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

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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)	3.88	14.22	-40.18	2	6	1	68	412.517	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	13.7	-17.85	1	6	0	67	411.509	7	↓ MOL2 SDF SMILES Flexibase

40336798

Analogs

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

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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)	3.88	14.9	-42.24	2	6	1	68	412.517	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	14.39	-18.01	1	6	0	67	411.509	7	↓ MOL2 SDF SMILES Flexibase

40336900

Analogs

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Popular Name: (4R)-5-(3-imidazol-1-ylpropyl)-4-(4-isopropylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-5-(3-imidazol-1-ylpropyl)-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)	4.47	14.7	-40.11	2	6	1	68	426.544	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.47	14.18	-17.89	1	6	0	67	425.536	7	↓ MOL2 SDF SMILES Flexibase

40336902

Analogs

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Popular Name: (4S)-5-(3-imidazol-1-ylpropyl)-4-(4-isopropylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-5-(3-imidazol-1-ylpropyl)-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)	4.47	15.39	-42.2	2	6	1	68	426.544	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.47	14.88	-17.93	1	6	0	67	425.536	7	↓ MOL2 SDF SMILES Flexibase

40337000

Analogs

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Popular Name: (4R)-5-(3-imidazol-1-ylpropyl)-4-(4-methoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-5-(3-imidazol-1-ylpropyl)-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)	3.02	12.07	-40.55	2	7	1	77	414.489	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	11.56	-19.98	1	7	0	76	413.481	7	↓ MOL2 SDF SMILES Flexibase

40337002

Analogs

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Popular Name: (4S)-5-(3-imidazol-1-ylpropyl)-4-(4-methoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-5-(3-imidazol-1-ylpropyl)-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)	3.02	12.77	-44.57	2	7	1	77	414.489	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	12.25	-19.87	1	7	0	76	413.481	7	↓ MOL2 SDF SMILES Flexibase

40337112

Analogs

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Popular Name: (4R)-5-(3-imidazol-1-ylpropyl)-4-(4-methylsulfanylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol- (4R)-5-(3-imidazol-1-ylpropyl)-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)	3.40	13.8	-40.07	2	6	1	68	430.557	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	13.28	-19.59	1	6	0	67	429.549	7	↓ MOL2 SDF SMILES Flexibase

40337114

Analogs

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Popular Name: (4S)-5-(3-imidazol-1-ylpropyl)-4-(4-methylsulfanylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol- (4S)-5-(3-imidazol-1-ylpropyl)-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)	3.40	14.49	-44.36	2	6	1	68	430.557	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	13.98	-19.57	1	6	0	67	429.549	7	↓ MOL2 SDF SMILES Flexibase

40337207

Analogs

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Popular Name: (4S)-4-(2,4-dimethoxyphenyl)-5-(3-imidazol-1-ylpropyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (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)	3.00	11.49	-40.97	2	8	1	87	444.515	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	10.98	-17.59	1	8	0	85	443.507	8	↓ MOL2 SDF SMILES Flexibase

40337209

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2,4-dimethoxyphenyl)-5-(3-imidazol-1-ylpropyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (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)	3.00	12.09	-42.13	2	8	1	87	444.515	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	11.57	-18.67	1	8	0	85	443.507	8	↓ MOL2 SDF SMILES Flexibase

40337302

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3,4-dimethoxyphenyl)-5-(3-imidazol-1-ylpropyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (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)	2.61	11.98	-42.82	2	8	1	87	444.515	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	11.47	-19.16	1	8	0	85	443.507	8	↓ MOL2 SDF SMILES Flexibase

40337304

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3,4-dimethoxyphenyl)-5-(3-imidazol-1-ylpropyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (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)	2.61	12.66	-46.25	2	8	1	87	444.515	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	12.15	-21.04	1	8	0	85	443.507	8	↓ MOL2 SDF SMILES Flexibase

40337412

Analogs

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Popular Name: (4R)-4-(4-hydroxy-3,5-dimethoxy-phenyl)-5-(3-imidazol-1-ylpropyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c] (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)	2.32	9.79	-42.27	3	9	1	107	460.514	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	9.27	-20.39	2	9	0	106	459.506	8	↓ MOL2 SDF SMILES Flexibase

40337414

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-hydroxy-3,5-dimethoxy-phenyl)-5-(3-imidazol-1-ylpropyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c] (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)	2.32	10.47	-49.18	3	9	1	107	460.514	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	9.96	-22.73	2	9	0	106	459.506	8	↓ MOL2 SDF SMILES Flexibase

40337521

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	3.40	13	-40.3	2	7	1	77	428.516	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	12.49	-19.84	1	7	0	76	427.508	8	↓ MOL2 SDF SMILES Flexibase

40337523

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	3.40	13.69	-44.43	2	7	1	77	428.516	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	13.18	-19.77	1	7	0	76	427.508	8	↓ MOL2 SDF SMILES Flexibase

40337627

Analogs

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Popular Name: (4R)-4-(4-ethoxy-3-methoxy-phenyl)-5-(3-imidazol-1-ylpropyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyraz (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)	2.99	12.9	-42.75	2	8	1	87	458.542	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.99	12.39	-19.03	1	8	0	85	457.534	9	↓ MOL2 SDF SMILES Flexibase

40337629

Analogs

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Popular Name: (4S)-4-(4-ethoxy-3-methoxy-phenyl)-5-(3-imidazol-1-ylpropyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyraz (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)	2.99	13.58	-46.05	2	8	1	87	458.542	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.99	13.07	-20.82	1	8	0	85	457.534	9	↓ MOL2 SDF SMILES Flexibase

40337737

Analogs

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

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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)	3.37	13	-40.48	2	7	1	77	428.516	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.37	12.49	-16.88	1	7	0	76	427.508	8	↓ MOL2 SDF SMILES Flexibase

40337739

Analogs

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

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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)	3.37	13.68	-41.51	2	7	1	77	428.516	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.37	13.18	-17.74	1	7	0	76	427.508	8	↓ MOL2 SDF SMILES Flexibase

40337836

Analogs

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Popular Name: (4R)-4-(3-ethoxy-4-hydroxy-phenyl)-5-(3-imidazol-1-ylpropyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyraz (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)	2.68	10.83	-40.92	3	8	1	98	444.515	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	10.32	-19.51	2	8	0	96	443.507	8	↓ MOL2 SDF SMILES Flexibase

40337838

Analogs

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Popular Name: (4S)-4-(3-ethoxy-4-hydroxy-phenyl)-5-(3-imidazol-1-ylpropyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyraz (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)	2.68	11.52	-47.04	3	8	1	98	444.515	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	11	-21.19	2	8	0	96	443.507	8	↓ MOL2 SDF SMILES Flexibase

40337941

Analogs

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

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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	13.83	-47.89	2	6	1	68	418.908	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	13.31	-20.08	1	6	0	67	417.9	6	↓ MOL2 SDF SMILES Flexibase

40337943

Analogs

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

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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	13.31	-41.47	2	6	1	68	418.908	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	12.8	-15.76	1	6	0	67	417.9	6	↓ MOL2 SDF SMILES Flexibase

40338053

Analogs

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

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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	13.71	-42.39	2	6	1	68	418.908	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	13.19	-16.43	1	6	0	67	417.9	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 17886
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 = 17886 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=17886&filter.purchasability=annotated

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<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": "17886"        

    });
</script>

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