ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

22993862

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-ethyl-N-(o-tolyl)-1-oxo-isochroman-3-carboxamide (3S)-N-ethyl-N-(o-tolyl)-1-oxo-i…

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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	11.39	-14.79	0	4	0	47	309.365	3	↓ MOL2 SDF SMILES Flexibase

22993863

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-ethyl-N-(o-tolyl)-1-oxo-isochroman-3-carboxamide (3R)-N-ethyl-N-(o-tolyl)-1-oxo-i…

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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	11.71	-18.67	0	4	0	47	309.365	3	↓ MOL2 SDF SMILES Flexibase

23039523

Analogs

7474382

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl diethyl

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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	11.21	-25.64	1	8	0	108	411.41	8	↓ MOL2 SDF SMILES Flexibase

23039524

Analogs

7474382

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl diethyl

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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	11.25	-26.57	1	8	0	108	411.41	8	↓ MOL2 SDF SMILES Flexibase

37077698

Analogs

37077700

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-N-[3-(methylcarbamoyl)phenyl]-1-oxo-isochromane-3-carboxamide (3R)-3-methyl-N-[3-(methylcarbam…

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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)	2.17	6.22	-17.6	2	6	0	85	338.363	3	↓ MOL2 SDF SMILES Flexibase

37077700

Analogs

37077698

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-N-[3-(methylcarbamoyl)phenyl]-1-oxo-isochromane-3-carboxamide (3S)-3-methyl-N-[3-(methylcarbam…

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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)	2.17	6.33	-20.37	2	6	0	85	338.363	3	↓ MOL2 SDF SMILES Flexibase

25462445

Analogs

543869

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N,3-dimethyl-1-oxo-N-phenyl-isochroman-3-carboxamide (3R)-N,3-dimethyl-1-oxo-N-phenyl…

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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	9.59	-8.91	0	4	0	47	295.338	2	↓ MOL2 SDF SMILES Flexibase

25462451

Analogs

543869

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N,3-dimethyl-1-oxo-N-phenyl-isochroman-3-carboxamide (3S)-N,3-dimethyl-1-oxo-N-phenyl…

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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	9.12	-12.06	0	4	0	47	295.338	2	↓ MOL2 SDF SMILES Flexibase

352203

Analogs

6535966
6535973

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromene-3-carboxamide 3-methyl-1-oxo-N-[3-(trifluorome…

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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	9.05	-11.94	1	4	0	55	349.308	3	↓ MOL2 SDF SMILES Flexibase

352205

Analogs

6535966
6535973

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromene-3-carboxamide 3-methyl-1-oxo-N-[3-(trifluorome…

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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	8.95	-9.95	1	4	0	55	349.308	3	↓ MOL2 SDF SMILES Flexibase

352216

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-fluorophenyl)-3-methyl-1-oxo-3,4-dihydro-1H-isochromene-3-carboxamide N-(2-fluorophenyl)-3-methyl-1-ox…

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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	1.55	-11.07	1	4	0	55	299.301	2	↓ MOL2 SDF SMILES Flexibase

352217

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-fluorophenyl)-3-methyl-1-oxo-3,4-dihydro-1H-isochromene-3-carboxamide N-(2-fluorophenyl)-3-methyl-1-ox…

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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	1.53	-9.65	1	4	0	55	299.301	2	↓ MOL2 SDF SMILES Flexibase

538681

Analogs

538682
542752
542753
542754
542755

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-keto-3-methyl-N-(p-tolyl)isochroman-3-carboxamide (3R)-1-keto-3-methyl-N-(p-tolyl)…

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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	8.6	-8.71	1	4	0	55	295.338	2	↓ MOL2 SDF SMILES Flexibase

538682

Analogs

542752
542753
542754
542755
543868

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-keto-3-methyl-N-(p-tolyl)isochroman-3-carboxamide (3S)-1-keto-3-methyl-N-(p-tolyl)…

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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	8.73	-11	1	4	0	55	295.338	2	↓ MOL2 SDF SMILES Flexibase

539783

Analogs

539784

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-keto-3-methyl-N-o-phenetyl-isochroman-3-carboxamide (3R)-1-keto-3-methyl-N-o-phenety…

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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)	3.38	0.91	-10.04	1	5	0	64	325.364	4	↓ MOL2 SDF SMILES Flexibase

539784

Analogs

539783

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-keto-3-methyl-N-o-phenetyl-isochroman-3-carboxamide (3S)-1-keto-3-methyl-N-o-phenety…

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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)	3.38	0.91	-11.9	1	5	0	64	325.364	4	↓ MOL2 SDF SMILES Flexibase

540800

Analogs

4510860

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(4-chlorophenyl)-1-keto-3-methyl-isochroman-3-carboxamide (3R)-N-(4-chlorophenyl)-1-keto-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)	3.68	0.6	-8.28	1	4	0	55	315.756	2	↓ MOL2 SDF SMILES Flexibase

540970

Analogs

4510854
536559

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(3,4-dimethylphenyl)-1-keto-3-methyl-isochroman-3-carboxamide (3R)-N-(3,4-dimethylphenyl)-1-ke…

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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)	3.82	1.36	-8.96	1	4	0	55	309.365	2	↓ MOL2 SDF SMILES Flexibase

541079

Analogs

541080

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-keto-3-methyl-N-[2-(trifluoromethyl)phenyl]isochroman-3-carboxamide (3S)-1-keto-3-methyl-N-[2-(trifl…

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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)	3.85	3.21	-11.17	1	4	0	55	349.308	3	↓ MOL2 SDF SMILES Flexibase

541080

Analogs

541079

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-keto-3-methyl-N-[2-(trifluoromethyl)phenyl]isochroman-3-carboxamide (3R)-1-keto-3-methyl-N-[2-(trifl…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.85	3.19	-9.48	1	4	0	55	349.308	3	↓ MOL2 SDF SMILES Flexibase

542084

Analogs

542085

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-keto-3-methyl-N-p-phenetyl-isochroman-3-carboxamide (3R)-1-keto-3-methyl-N-p-phenety…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.43	0.77	-9.49	1	5	0	64	325.364	4	↓ MOL2 SDF SMILES Flexibase

542085

Analogs

542084

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-keto-3-methyl-N-p-phenetyl-isochroman-3-carboxamide (3S)-1-keto-3-methyl-N-p-phenety…

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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	0.8	-11.5	1	5	0	64	325.364	4	↓ MOL2 SDF SMILES Flexibase

542109

Analogs

542110

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(2-ethylphenyl)-1-keto-3-methyl-isochroman-3-carboxamide (3R)-N-(2-ethylphenyl)-1-keto-3-…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.87	9.6	-8.54	1	4	0	55	309.365	3	↓ MOL2 SDF SMILES Flexibase

542110

Analogs

542109

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(2-ethylphenyl)-1-keto-3-methyl-isochroman-3-carboxamide (3S)-N-(2-ethylphenyl)-1-keto-3-…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.87	9.63	-10.69	1	4	0	55	309.365	3	↓ MOL2 SDF SMILES Flexibase

542732

Analogs

542733

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-keto-3-methyl-N-[4-(trifluoromethyl)phenyl]isochroman-3-carboxamide (3S)-1-keto-3-methyl-N-[4-(trifl…

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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)	3.90	2.94	-10.1	1	4	0	55	349.308	3	↓ MOL2 SDF SMILES Flexibase

542733

Analogs

542732

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-keto-3-methyl-N-[4-(trifluoromethyl)phenyl]isochroman-3-carboxamide (3R)-1-keto-3-methyl-N-[4-(trifl…

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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)	3.90	2.91	-8.78	1	4	0	55	349.308	3	↓ MOL2 SDF SMILES Flexibase

542752

Analogs

7471150
537320

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-keto-3-methyl-N-[4-[(1R)-1-methylpropyl]phenyl]isochroman-3-carboxamide (3R)-1-keto-3-methyl-N-[4-[(1R)-…

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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)	4.86	1.71	-8.4	1	4	0	55	337.419	4	↓ MOL2 SDF SMILES Flexibase

542753

Analogs

7471150
537320

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-keto-3-methyl-N-[4-[(1S)-1-methylpropyl]phenyl]isochroman-3-carboxamide (3R)-1-keto-3-methyl-N-[4-[(1S)-…

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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)	4.86	1.72	-8.4	1	4	0	55	337.419	4	↓ MOL2 SDF SMILES Flexibase

542754

Analogs

7471150
537320

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-keto-3-methyl-N-[4-[(1R)-1-methylpropyl]phenyl]isochroman-3-carboxamide (3S)-1-keto-3-methyl-N-[4-[(1R)-…

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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)	4.86	1.74	-10.66	1	4	0	55	337.419	4	↓ MOL2 SDF SMILES Flexibase

542755

Analogs

7471150
537320

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-keto-3-methyl-N-[4-[(1S)-1-methylpropyl]phenyl]isochroman-3-carboxamide (3S)-1-keto-3-methyl-N-[4-[(1S)-…

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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)	4.86	1.74	-10.26	1	4	0	55	337.419	4	↓ MOL2 SDF SMILES Flexibase

69491005

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-oxo-N-[2-(2,2,2-trifluoroethylamino)phenyl]isochromane-3-carboxamide (3R)-1-oxo-N-[2-(2,2,2-trifluoro…

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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)	3.29	8.47	-18.27	2	5	0	67	364.323	5	↓ MOL2 SDF SMILES Flexibase

69491007

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-oxo-N-[2-(2,2,2-trifluoroethylamino)phenyl]isochromane-3-carboxamide (3S)-1-oxo-N-[2-(2,2,2-trifluoro…

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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)	3.29	8.47	-18.06	2	5	0	67	364.323	5	↓ MOL2 SDF SMILES Flexibase

69525147

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(4-chloro-3-nitro-phenyl)-1-oxo-isochromane-3-carboxamide (3R)-N-(4-chloro-3-nitro-phenyl)…

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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	-27.32	1	7	0	101	346.726	3	↓ MOL2 SDF SMILES Flexibase

69525148

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(4-chloro-3-nitro-phenyl)-1-oxo-isochromane-3-carboxamide (3S)-N-(4-chloro-3-nitro-phenyl)…

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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	-28.94	1	7	0	101	346.726	3	↓ MOL2 SDF SMILES Flexibase

55553765

Analogs

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Popular Name: (3S)-N-[4-(2-diethylaminoethyloxy)phenyl]-1-oxo-isochromane-3-carboxamide (3S)-N-[4-(2-diethylaminoethylox…

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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)	3.39	11.15	-47.83	2	6	1	69	383.468	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	8.67	-19.19	1	6	0	68	382.46	8	↓ MOL2 SDF SMILES Flexibase

55553766

Analogs

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Popular Name: (3R)-N-[4-(2-diethylaminoethyloxy)phenyl]-1-oxo-isochromane-3-carboxamide (3R)-N-[4-(2-diethylaminoethylox…

Find On: PubMed — Wikipedia — Google

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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)	3.39	11.12	-48.44	2	6	1	69	383.468	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	8.66	-18.9	1	6	0	68	382.46	8	↓ MOL2 SDF SMILES Flexibase

69901532

Analogs

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Popular Name: (3S)-N-(2-acetamido-5-chloro-phenyl)-3-methyl-1-oxo-isochromane-3-carboxamide (3S)-N-(2-acetamido-5-chloro-phe…

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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)	2.82	7.71	-14.02	2	6	0	85	372.808	3	↓ MOL2 SDF SMILES Flexibase

69901539

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(2-acetamido-5-chloro-phenyl)-3-methyl-1-oxo-isochromane-3-carboxamide (3R)-N-(2-acetamido-5-chloro-phe…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.82	7.66	-12.78	2	6	0	85	372.808	3	↓ MOL2 SDF SMILES Flexibase

67171511

Analogs

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Popular Name: (3S)-N-[4-chloro-2-(ethylcarbamoyl)phenyl]-3-methyl-1-oxo-isochromane-3-carboxamide (3S)-N-[4-chloro-2-(ethylcarbamo…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.17	8.14	-13.58	2	6	0	85	386.835	4	↓ MOL2 SDF SMILES Flexibase

67171512

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[4-chloro-2-(ethylcarbamoyl)phenyl]-3-methyl-1-oxo-isochromane-3-carboxamide (3R)-N-[4-chloro-2-(ethylcarbamo…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.17	8.03	-12.83	2	6	0	85	386.835	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 128328
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 = 128328 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=128328&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": "128328"        

    });
</script>

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