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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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Analogs (4)

ZINC39898834

39898834

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since	Heavy atoms	Benign functionality
March 14^th, 2010	33	Yes

Popular Name: (4S,6aS)-5-benzyl-3-(5-chloro-2-hydroxy-phenyl)-4-(4-hydroxy-3-methoxy-phenyl)-4,6a-dihydropyrrolo[3 (4S,6aS)-5-benzyl-3-(5-chloro-2-…

Find On: PubMed — Wikipedia — Google

SMILES:

Download: MOL2 SDF SMILES Flexibase

Annotations

None

Vendors

Innovapharm Make-on-Demand
- VT-00214481

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)	4.14	7.16	-13.22	3	7	0	99	461.905	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.14	7.93	-47.2	2	7	-1	102	460.897	5	↓ MOL2 SDF SMILES Flexibase

Activity (Go SEA)

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

Zinc Item 8845215

Zinc Item 8845215

Analogs

8845216
8845600
8845601
13121757
39898639

Popular Name: 2-(5-chloro-2-hydroxy-4-methyl-phenyl)-8-(4-hydroxy-3-methoxy-phenyl)-7-(p-tolylmethyl)-3,4,7-triaza 2-(5-chloro-2-hydroxy-4-methyl-p…

Find On: PubMed — Wikipedia — Google

Vendors

Vitas-M
- STK595504
eMolecules
- 4688464
- 30361097
IBScreen
- STOCK5S-54410
Innovapharm
- STT-00151837

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)	4.96	8.7	-15.72	3	7	0	99	489.959	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.96	8.43	-12.92	3	7	0	99	489.959	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.94	8.76	-54.15	1	7	-1	98	488.951	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC08845215

Zinc Item 8845216

Zinc Item 8845216

Analogs

8845600
8845601
13121757
39898639
39898640

Popular Name: 2-(5-chloro-2-hydroxy-4-methyl-phenyl)-8-(4-hydroxy-3-methoxy-phenyl)-7-(p-tolylmethyl)-3,4,7-triaza 2-(5-chloro-2-hydroxy-4-methyl-p…

Find On: PubMed — Wikipedia — Google

Vendors

Vitas-M
- STK595504
eMolecules
- 4688464
- 30361097
IBScreen
- STOCK5S-54410
Innovapharm
- STT-00151837

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)	4.96	7.94	-13.71	3	7	0	99	489.959	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.96	7.75	-13.36	3	7	0	99	489.959	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.94	8.77	-49.39	1	7	-1	98	488.951	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC08845216

Zinc Item 8845600

Zinc Item 8845600

Analogs

8845601
13121757
39898639
39898640
39898642

Popular Name: 3-benzyl-8-(5-chloro-2-hydroxy-4-methyl-phenyl)-2-(4-hydroxy-3-methoxy-phenyl)-3,6,7-triazabicyclo[3 3-benzyl-8-(5-chloro-2-hydroxy-4…

Find On: PubMed — Wikipedia — Google

Vendors

Vitas-M
- STK597506
eMolecules
- 30362349
- 4685034
IBScreen
- STOCK5S-50116
Innovapharm
- STT-00199262

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)	4.51	7.81	-12.99	3	7	0	99	475.932	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.49	7.54	-55.11	1	7	-1	98	474.924	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.49	7.33	-47.26	1	7	-1	98	474.924	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC08845600

Zinc Item 8845601

Zinc Item 8845601

Analogs

13121757
39898639
39898640
39898642
39898649

Popular Name: 3-benzyl-8-(5-chloro-2-hydroxy-4-methyl-phenyl)-2-(4-hydroxy-3-methoxy-phenyl)-3,6,7-triazabicyclo[3 3-benzyl-8-(5-chloro-2-hydroxy-4…

Find On: PubMed — Wikipedia — Google

Vendors

Vitas-M
- STK597506
eMolecules
- 30362349
- 4685034
IBScreen
- STOCK5S-50116
Innovapharm
- STT-00199262

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)	4.51	7.07	-12.74	3	7	0	99	475.932	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.49	8.02	-49.36	1	7	-1	98	474.924	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.49	7.63	-49.79	1	7	-1	98	474.924	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC08845601

Synonyms (0)
Vendors (1)
Annotations (0)
Representations (2)
Notes (0)
Targets (0)
Clustered (0)
Reactome (0)
Rings (0)
Analogs (4)