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Quick Search ZINC ID or SMILES

Synonyms (0)
Vendors (1)
Annotations (0)
Representations (2)
Notes (0)
Targets (0)
Clustered (0)
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Rings (0)
Analogs (6)

ZINC39914203

39914203

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since	Heavy atoms	Benign functionality
March 15^th, 2010	27	Yes

Popular Name: (4S,6aS)-3-(5-chloro-2-hydroxy-4-methyl-phenyl)-4-phenyl-5-propyl-4,6a-dihydropyrrolo[3,4-c]pyrazol- (4S,6aS)-3-(5-chloro-2-hydroxy-4…

Find On: PubMed — Wikipedia — Google

SMILES:

Download: MOL2 SDF SMILES Flexibase

Annotations

None

Vendors

Innovapharm Make-on-Demand
- VT-00225537

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)	4.65	8.07	-9.6	2	5	0	69	381.863	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.65	8.84	-46.71	1	5	-1	72	380.855	4	↓ MOL2 SDF SMILES Flexibase

Activity (Go SEA)

Analogs ( Draw Identity 99% 90% 80% 70% )

Zinc Item 5341585

Zinc Item 5341585

Analogs

5341587
5462416
5462422
9124676
9124677

Popular Name: 8-(5-chloro-2-hydroxy-4-methyl-phenyl)-3-(3-hydroxypropyl)-2-phenyl-3,6,7-triazabicyclo[3.3.0]octa-7 8-(5-chloro-2-hydroxy-4-methyl-p…

Find On: PubMed — Wikipedia — Google

Vendors

Vitas-M
- STK577565
eMolecules
- 30349543
- 4669844
IBScreen
- STOCK5S-31105
Innovapharm
- STT-00149241

Draw Identity 99% 90% 80% 70%

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	5.3	-16.29	3	6	0	89	397.862	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.41	5.25	-11.79	3	6	0	89	397.862	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	5.08	-53.24	1	6	-1	88	396.854	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC05341585

Zinc Item 5341587

Zinc Item 5341587

Analogs

5462416
5462422
9124676
9124677
9242982

Popular Name: 8-(5-chloro-2-hydroxy-4-methyl-phenyl)-3-(3-hydroxypropyl)-2-phenyl-3,6,7-triazabicyclo[3.3.0]octa-7 8-(5-chloro-2-hydroxy-4-methyl-p…

Find On: PubMed — Wikipedia — Google

Vendors

Vitas-M
- STK577565
eMolecules
- 30349543
- 4669844
IBScreen
- STOCK5S-31105
Innovapharm
- STT-00149241

Draw Identity 99% 90% 80% 70%

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	5.54	-15.49	3	6	0	89	397.862	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.41	4.87	-12.74	3	6	0	89	397.862	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	5.68	-42.5	1	6	-1	88	396.854	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC05341587

Zinc Item 5462416

Zinc Item 5462416

Analogs

9124676
9124677
39898023
39898024
39898025

Popular Name: 2-(5-chloro-2-hydroxy-4-methyl-phenyl)-7-(3-hydroxypropyl)-8-(p-tolyl)-3,4,7-triazabicyclo[3.3.0]oct 2-(5-chloro-2-hydroxy-4-methyl-p…

Find On: PubMed — Wikipedia — Google

Vendors

Vitas-M
- STK579571
eMolecules
- 30350835
- 4666582
IBScreen
- STOCK5S-26913
Innovapharm
- STT-00197811

Draw Identity 99% 90% 80% 70%

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)	3.86	5.39	-12.45	3	6	0	89	411.889	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.84	6.01	-53.68	1	6	-1	88	410.881	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.84	5.78	-49.33	1	6	-1	88	410.881	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC05462416

Zinc Item 5462422

Zinc Item 5462422

Analogs

9124676
9124677
39898023
39898024
39898025

Popular Name: 2-(5-chloro-2-hydroxy-4-methyl-phenyl)-7-(3-hydroxypropyl)-8-(p-tolyl)-3,4,7-triazabicyclo[3.3.0]oct 2-(5-chloro-2-hydroxy-4-methyl-p…

Find On: PubMed — Wikipedia — Google

Vendors

Vitas-M
- STK579571
eMolecules
- 30350835
- 4666582
IBScreen
- STOCK5S-26913
Innovapharm
- STT-00197811

Draw Identity 99% 90% 80% 70%

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)	3.86	5.68	-11.86	3	6	0	89	411.889	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.84	6.26	-42.94	1	6	-1	88	410.881	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.84	6.03	-51.16	1	6	-1	88	410.881	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC05462422

Zinc Item 9124676

Zinc Item 9124676

Analogs

9124677
9243252
9243253
39898023
39898024

Popular Name: 2-(5-chloro-2-hydroxy-4-methyl-phenyl)-8-(4-ethylphenyl)-7-(3-hydroxypropyl)-3,4,7-triazabicyclo[3.3 2-(5-chloro-2-hydroxy-4-methyl-p…

Find On: PubMed — Wikipedia — Google

Vendors

Vitas-M
- STK586137
eMolecules
- 4691461
- 30355183
IBScreen
- STOCK5S-58265
Innovapharm
- STT-00151035

Draw Identity 99% 90% 80% 70%

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)	4.33	6.31	-15.02	3	6	0	89	425.916	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.31	6.76	-53.59	1	6	-1	88	424.908	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.31	6.54	-49.11	1	6	-1	88	424.908	6	↓ MOL2 SDF SMILES Flexibase

More about ZINC09124676

Zinc Item 9124677

Zinc Item 9124677

Analogs

9243252
9243253
39898023
39898024
39898025

Popular Name: 2-(5-chloro-2-hydroxy-4-methyl-phenyl)-8-(4-ethylphenyl)-7-(3-hydroxypropyl)-3,4,7-triazabicyclo[3.3 2-(5-chloro-2-hydroxy-4-methyl-p…

Find On: PubMed — Wikipedia — Google

Vendors

Vitas-M
- STK586137
eMolecules
- 4691461
- 30355183
IBScreen
- STOCK5S-58265
Innovapharm
- STT-00151035

Draw Identity 99% 90% 80% 70%

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)	4.33	6.77	-13.63	3	6	0	89	425.916	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.31	7.02	-42.92	1	6	-1	88	424.908	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.31	6.78	-51.37	1	6	-1	88	424.908	6	↓ MOL2 SDF SMILES Flexibase

More about ZINC09124677

Synonyms (0)
Vendors (1)
Annotations (0)
Representations (2)
Notes (0)
Targets (0)
Clustered (0)
Reactome (0)
Rings (0)
Analogs (6)