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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

2788972

Analogs

4195574
4195575
6489646
8480542

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aS)-1-(3-chloropyrazolo[1,5-a]pyrimidine-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (4aS,8aS)-1-(3-chloropyrazolo[1,…

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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)	1.93	-0.35	-15.09	0	6	0	67	332.791	1	↓ MOL2 SDF SMILES Flexibase

2788973

Analogs

4195574
4195575
6489646
8480542

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aR)-1-(3-chloropyrazolo[1,5-a]pyrimidine-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (4aS,8aR)-1-(3-chloropyrazolo[1,…

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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)	1.93	-0.48	-14.31	0	6	0	67	332.791	1	↓ MOL2 SDF SMILES Flexibase

2788974

Analogs

4195574
4195575

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aS)-1-(3-chloropyrazolo[1,5-a]pyrimidine-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (4aR,8aS)-1-(3-chloropyrazolo[1,…

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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)	1.93	-0.46	-14.33	0	6	0	67	332.791	1	↓ MOL2 SDF SMILES Flexibase

2788975

Analogs

4195574
4195575
6489646
8480542

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aR)-1-(3-chloropyrazolo[1,5-a]pyrimidine-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (4aR,8aR)-1-(3-chloropyrazolo[1,…

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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)	1.93	-0.49	-15.02	0	6	0	67	332.791	1	↓ MOL2 SDF SMILES Flexibase

2789595

Analogs

6828699
13959839
13959840

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aS)-1-[5-bromo-2-(difluoromethoxy)benzoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (4aS,8aS)-1-[5-bromo-2-(difluoro…

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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	0.91	-9.04	0	4	0	46	402.235	3	↓ MOL2 SDF SMILES Flexibase

2789596

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aR)-1-[5-bromo-2-(difluoromethoxy)benzoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (4aS,8aR)-1-[5-bromo-2-(difluoro…

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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	0.77	-8.59	0	4	0	46	402.235	3	↓ MOL2 SDF SMILES Flexibase

2789597

Analogs

6828699
13959839
13959840

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aS)-1-[5-bromo-2-(difluoromethoxy)benzoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (4aR,8aS)-1-[5-bromo-2-(difluoro…

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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	0.66	-8.46	0	4	0	46	402.235	3	↓ MOL2 SDF SMILES Flexibase

2789598

Analogs

6828699
13959839
13959840

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aR)-1-[5-bromo-2-(difluoromethoxy)benzoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (4aR,8aR)-1-[5-bromo-2-(difluoro…

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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	0.72	-9.02	0	4	0	46	402.235	3	↓ MOL2 SDF SMILES Flexibase

2789624

Analogs

2789625
2789626
2789627

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aS)-1-[2-(difluoromethyl)pyrazole-3-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (4aS,8aS)-1-[2-(difluoromethyl)p…

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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)	1.69	1.2	-11.14	0	5	0	55	297.305	2	↓ MOL2 SDF SMILES Flexibase

2789625

Analogs

2789626
2789627
2789624

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aR)-1-[2-(difluoromethyl)pyrazole-3-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (4aS,8aR)-1-[2-(difluoromethyl)p…

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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)	1.69	1.19	-11.16	0	5	0	55	297.305	2	↓ MOL2 SDF SMILES Flexibase

2789626

Analogs

2789627
2789625
2789624

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aS)-1-[2-(difluoromethyl)pyrazole-3-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (4aR,8aS)-1-[2-(difluoromethyl)p…

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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)	1.69	1.01	-9.3	0	5	0	55	297.305	2	↓ MOL2 SDF SMILES Flexibase

2789627

Analogs

2789625
2789626

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aR)-1-[2-(difluoromethyl)pyrazole-3-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (4aR,8aR)-1-[2-(difluoromethyl)p…

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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)	1.69	1.2	-11.7	0	5	0	55	297.305	2	↓ MOL2 SDF SMILES Flexibase

2790009

Analogs

12569360
12569361
12569362
12569363
815046

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aS)-1-(5-phenylisoxazole-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (4aS,8aS)-1-(5-phenylisoxazole-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	1.31	-6.4	0	5	0	63	324.38	2	↓ MOL2 SDF SMILES Flexibase

2790010

Analogs

12569360
12569361
12569362
12569363
815046

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aR)-1-(5-phenylisoxazole-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (4aS,8aR)-1-(5-phenylisoxazole-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	1.35	-6.11	0	5	0	63	324.38	2	↓ MOL2 SDF SMILES Flexibase

2790011

Analogs

12569360
12569361
12569362
12569363
815046

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aS)-1-(5-phenylisoxazole-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (4aR,8aS)-1-(5-phenylisoxazole-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	1.43	-6.09	0	5	0	63	324.38	2	↓ MOL2 SDF SMILES Flexibase

2790012

Analogs

12569360
12569361
12569362
12569363
815046

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aR)-1-(5-phenylisoxazole-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (4aR,8aR)-1-(5-phenylisoxazole-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	1.39	-6.54	0	5	0	63	324.38	2	↓ MOL2 SDF SMILES Flexibase

2790243

Analogs

6526388
6526390
6526416

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aS)-1-[(2S)-3-(4-bromo-3,5-dimethyl-pyrazol-1-yl)-2-methyl-propanoyl]-2,3,4a,5,6,7,8,8a-octahy (4aR,8aS)-1-[(2S)-3-(4-bromo-3,5…

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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)	2.74	-0.2	-8.99	0	5	0	55	396.329	3	↓ MOL2 SDF SMILES Flexibase

2790808

Analogs

2790809
2790810
2790811
2792206
2792208

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aS)-1-[7-(difluoromethyl)-5-phenyl-pyrazolo[1,5-a]pyrimidine-3-carbonyl]-2,3,4a,5,6,7,8,8a-oct (4aS,8aS)-1-[7-(difluoromethyl)-…

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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	11.31	-17.09	0	6	0	68	424.451	3	↓ MOL2 SDF SMILES Flexibase

2790809

Analogs

2790810
2790811
2790808

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aR)-1-[7-(difluoromethyl)-5-phenyl-pyrazolo[1,5-a]pyrimidine-3-carbonyl]-2,3,4a,5,6,7,8,8a-oct (4aS,8aR)-1-[7-(difluoromethyl)-…

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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	11.05	-19.31	0	6	0	68	424.451	3	↓ MOL2 SDF SMILES Flexibase

2790810

Analogs

2790811
2792206
2792208
2792209
2790808

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aS)-1-[7-(difluoromethyl)-5-phenyl-pyrazolo[1,5-a]pyrimidine-3-carbonyl]-2,3,4a,5,6,7,8,8a-oct (4aR,8aS)-1-[7-(difluoromethyl)-…

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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	10.99	-12.46	0	6	0	68	424.451	3	↓ MOL2 SDF SMILES Flexibase

2790811

Analogs

2792206
2792208
2792209
2790808
2790809

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aR)-1-[7-(difluoromethyl)-5-phenyl-pyrazolo[1,5-a]pyrimidine-3-carbonyl]-2,3,4a,5,6,7,8,8a-oct (4aR,8aR)-1-[7-(difluoromethyl)-…

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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	11.29	-20.72	0	6	0	68	424.451	3	↓ MOL2 SDF SMILES Flexibase

2791766

Analogs

13960304
13960305
27935971
27935978
27937636

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aS)-1-[5-[(4-chloro-2-isopropyl-5-methyl-phenoxy)methyl]-2-furoyl]-2,3,4a,5,6,7,8,8a-octahydro (4aS,8aS)-1-[5-[(4-chloro-2-isop…

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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)	5.62	12.78	-8.88	0	5	0	60	443.971	5	↓ MOL2 SDF SMILES Flexibase

2791767

Analogs

13960304
13960305
27935971
27935978
27937636

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aR)-1-[5-[(4-chloro-2-isopropyl-5-methyl-phenoxy)methyl]-2-furoyl]-2,3,4a,5,6,7,8,8a-octahydro (4aS,8aR)-1-[5-[(4-chloro-2-isop…

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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)	5.62	12.6	-8.3	0	5	0	60	443.971	5	↓ MOL2 SDF SMILES Flexibase

2791768

Analogs

13960304
13960305
27935971
27935978
27937636

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aS)-1-[5-[(4-chloro-2-isopropyl-5-methyl-phenoxy)methyl]-2-furoyl]-2,3,4a,5,6,7,8,8a-octahydro (4aR,8aS)-1-[5-[(4-chloro-2-isop…

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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)	5.62	12.52	-8.06	0	5	0	60	443.971	5	↓ MOL2 SDF SMILES Flexibase

2791769

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aR)-1-[5-[(4-chloro-2-isopropyl-5-methyl-phenoxy)methyl]-2-furoyl]-2,3,4a,5,6,7,8,8a-octahydro (4aR,8aR)-1-[5-[(4-chloro-2-isop…

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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)	5.62	12.76	-8.39	0	5	0	60	443.971	5	↓ MOL2 SDF SMILES Flexibase

2792206

Analogs

2793579
12371792
1130373

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aS)-1-[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-2,3,4a,5,6, (4aS,8aS)-1-[7-(difluoromethyl)-…

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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)	3.22	11	-17.1	0	7	0	77	454.477	4	↓ MOL2 SDF SMILES Flexibase

2792207

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aR)-1-[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-2,3,4a,5,6, (4aS,8aR)-1-[7-(difluoromethyl)-…

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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)	3.22	10.38	-14.7	0	7	0	77	454.477	4	↓ MOL2 SDF SMILES Flexibase

2792208

Analogs

2793579
12371792
1130373

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aS)-1-[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-2,3,4a,5,6, (4aR,8aS)-1-[7-(difluoromethyl)-…

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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)	3.22	10.46	-15.53	0	7	0	77	454.477	4	↓ MOL2 SDF SMILES Flexibase

2792209

Analogs

2793579
12371792
1130373

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aR)-1-[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-2,3,4a,5,6, (4aR,8aR)-1-[7-(difluoromethyl)-…

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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)	3.22	11.05	-16.22	0	7	0	77	454.477	4	↓ MOL2 SDF SMILES Flexibase

2798011

Analogs

2798012
2798013
2798014

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aS)-1-[1-[(4-chloro-3,5-dimethyl-phenoxy)methyl]pyrazole-3-carbonyl]-2,3,4a,5,6,7,8,8a-octahyd (4aS,8aS)-1-[1-[(4-chloro-3,5-di…

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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)	4.24	0.26	-9.45	0	6	0	64	415.921	4	↓ MOL2 SDF SMILES Flexibase

2798012

Analogs

2798013
2798011

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aR)-1-[1-[(4-chloro-3,5-dimethyl-phenoxy)methyl]pyrazole-3-carbonyl]-2,3,4a,5,6,7,8,8a-octahyd (4aS,8aR)-1-[1-[(4-chloro-3,5-di…

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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)	4.24	0.11	-8.83	0	6	0	64	415.921	4	↓ MOL2 SDF SMILES Flexibase

2798013

Analogs

2798014
2798011
2798012

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aS)-1-[1-[(4-chloro-3,5-dimethyl-phenoxy)methyl]pyrazole-3-carbonyl]-2,3,4a,5,6,7,8,8a-octahyd (4aR,8aS)-1-[1-[(4-chloro-3,5-di…

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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)	4.24	0.13	-8.83	0	6	0	64	415.921	4	↓ MOL2 SDF SMILES Flexibase

2798014

Analogs

2798011
2798013

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aR)-1-[1-[(4-chloro-3,5-dimethyl-phenoxy)methyl]pyrazole-3-carbonyl]-2,3,4a,5,6,7,8,8a-octahyd (4aR,8aR)-1-[1-[(4-chloro-3,5-di…

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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)	4.24	0.1	-9.47	0	6	0	64	415.921	4	↓ MOL2 SDF SMILES Flexibase

2798390

Analogs

12569360
12569361
12569362
12569363
1059920

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aS)-1-[5-(p-tolyl)isoxazole-3-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (4aS,8aS)-1-[5-(p-tolyl)isoxazol…

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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)	3.54	1.63	-6.25	0	5	0	63	338.407	2	↓ MOL2 SDF SMILES Flexibase

2798391

Analogs

12569360
12569361
12569362
12569363
1059920

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aR)-1-[5-(p-tolyl)isoxazole-3-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (4aS,8aR)-1-[5-(p-tolyl)isoxazol…

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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)	3.54	1.69	-5.93	0	5	0	63	338.407	2	↓ MOL2 SDF SMILES Flexibase

2798392

Analogs

12569360
12569361
12569362
12569363
1059920

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aS)-1-[5-(p-tolyl)isoxazole-3-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (4aR,8aS)-1-[5-(p-tolyl)isoxazol…

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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)	3.54	1.64	-5.89	0	5	0	63	338.407	2	↓ MOL2 SDF SMILES Flexibase

2798393

Analogs

12569360
12569361
12569362
12569363
1059920

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aR)-1-[5-(p-tolyl)isoxazole-3-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (4aR,8aR)-1-[5-(p-tolyl)isoxazol…

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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)	3.54	1.64	-6.3	0	5	0	63	338.407	2	↓ MOL2 SDF SMILES Flexibase

2806843

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aS)-1-[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (4aS,8aS)-1-[2-(1-ethylpyrazol-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)	2.86	0	-12.13	0	6	0	68	402.498	3	↓ MOL2 SDF SMILES Flexibase

2806844

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aR)-1-[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (4aS,8aR)-1-[2-(1-ethylpyrazol-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)	2.86	0.13	-11.89	0	6	0	68	402.498	3	↓ MOL2 SDF SMILES Flexibase

2806845

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aS)-1-[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (4aR,8aS)-1-[2-(1-ethylpyrazol-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)	2.86	0.12	-11.99	0	6	0	68	402.498	3	↓ MOL2 SDF SMILES Flexibase

2806846

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aR)-1-[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (4aR,8aR)-1-[2-(1-ethylpyrazol-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)	2.86	-0.01	-12.14	0	6	0	68	402.498	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 236407
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 = 236407 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=236407&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": "236407"        

    });
</script>

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