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Quick Search ZINC ID or SMILES

Synonyms (0)
Vendors (0)
Annotations (1)
Representations (1)
Notes (0)
Targets (0)
Clustered (0)
Reactome (0)
Rings (0)
Analogs (9)

ZINC39759169

39759169

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since	Heavy atoms	Benign functionality
March 7^th, 2010	35	Yes

Popular Name: N-[(1S)-1-[4-ethyl-5-[(1R)-1-methyl-2-(4-methylanilino)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-m N-[(1S)-1-[4-ethyl-5-[(1R)-1-met…

Find On: PubMed — Wikipedia — Google

SMILES:

Download: MOL2 SDF SMILES Flexibase

Annotations

PubChem
- 45015047

Vendors

None

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)	4.93	12.91	-15.19	2	8	0	98	495.649	10	↓ MOL2 SDF SMILES Flexibase

Activity (Go SEA)

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

Zinc Item 1145793

Zinc Item 1145793

Analogs

39742794
39742796
39742798
39742800
39755541

Popular Name: N-[(1R)-1-[4-ethyl-5-[[2-keto-2-(p-anisidino)ethyl]thio]-1,2,4-triazol-3-yl]-2-methyl-propyl]-4-meth N-[(1R)-1-[4-ethyl-5-[[2-keto-2-…

Find On: PubMed — Wikipedia — Google

Vendors

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)	4.07	10.13	-14.42	2	8	0	98	481.622	10	↓ MOL2 SDF SMILES Flexibase

More about ZINC01145793

Zinc Item 1145794

Zinc Item 1145794

Analogs

39742794
39742796
39742798
39742800
39755541

Popular Name: N-[(1S)-1-[4-ethyl-5-[[2-keto-2-(p-anisidino)ethyl]thio]-1,2,4-triazol-3-yl]-2-methyl-propyl]-4-meth N-[(1S)-1-[4-ethyl-5-[[2-keto-2-…

Find On: PubMed — Wikipedia — Google

Vendors

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)	4.07	10.42	-14.58	2	8	0	98	481.622	10	↓ MOL2 SDF SMILES Flexibase

More about ZINC01145794

Zinc Item 9260459

Zinc Item 9260459

Analogs

39742794
39742796
39742798
39742800
39743720

Popular Name: N-[1-[4-allyl-5-[(4-methoxyphenyl)carbamoylmethylsulfanyl]-1,2,4-triazol-3-yl]-2-methyl-propyl]benza N-[1-[4-allyl-5-[(4-methoxypheny…

Find On: PubMed — Wikipedia — Google

Vendors

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)	3.89	-0.01	-14.14	2	8	0	98	479.606	11	↓ MOL2 SDF SMILES Flexibase

More about ZINC09260459

Zinc Item 9260461

Zinc Item 9260461

Analogs

39742794
39742796
39742798
39742800
39743720

Popular Name: N-[1-[4-allyl-5-[(4-methoxyphenyl)carbamoylmethylsulfanyl]-1,2,4-triazol-3-yl]-2-methyl-propyl]benza N-[1-[4-allyl-5-[(4-methoxypheny…

Find On: PubMed — Wikipedia — Google

Vendors

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)	3.89	0.09	-14.07	2	8	0	98	479.606	11	↓ MOL2 SDF SMILES Flexibase

More about ZINC09260461

Zinc Item 9261737

Zinc Item 9261737

Analogs

39743121
39743123
39743125
39743127
39743720

Popular Name: N-[1-[4-allyl-5-(phenylcarbamoylmethylsulfanyl)-1,2,4-triazol-3-yl]-2-methyl-propyl]-4-methoxy-benza N-[1-[4-allyl-5-(phenylcarbamoyl…

Find On: PubMed — Wikipedia — Google

Vendors

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)	3.89	0.02	-13.32	2	8	0	98	479.606	11	↓ MOL2 SDF SMILES Flexibase

More about ZINC09261737

Zinc Item 9261740

Zinc Item 9261740

Analogs

39743121
39743123
39743125
39743127
39743720

Popular Name: N-[1-[4-allyl-5-(phenylcarbamoylmethylsulfanyl)-1,2,4-triazol-3-yl]-2-methyl-propyl]-4-methoxy-benza N-[1-[4-allyl-5-(phenylcarbamoyl…

Find On: PubMed — Wikipedia — Google

Vendors

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)	3.89	0.11	-13.21	2	8	0	98	479.606	11	↓ MOL2 SDF SMILES Flexibase

More about ZINC09261740

Zinc Item 9260470

Zinc Item 9260470

Analogs

39743720
39743722
39743724
39743725
39744725

Popular Name: N-[1-[4-allyl-5-[(4-ethoxyphenyl)carbamoylmethylsulfanyl]-1,2,4-triazol-3-yl]-2-methyl-propyl]benzam N-[1-[4-allyl-5-[(4-ethoxyphenyl…

Find On: PubMed — Wikipedia — Google

Vendors

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)	4.26	-0.33	-14.55	2	8	0	98	493.633	12	↓ MOL2 SDF SMILES Flexibase

More about ZINC09260470

Zinc Item 9260473

Zinc Item 9260473

Analogs

39743720
39743722
39743724
39743725
39744725

Popular Name: N-[1-[4-allyl-5-[(4-ethoxyphenyl)carbamoylmethylsulfanyl]-1,2,4-triazol-3-yl]-2-methyl-propyl]benzam N-[1-[4-allyl-5-[(4-ethoxyphenyl…

Find On: PubMed — Wikipedia — Google

Vendors

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)	4.26	0.01	-13.92	2	8	0	98	493.633	12	↓ MOL2 SDF SMILES Flexibase

More about ZINC09260473

Zinc Item 2840992

Zinc Item 2840992

Analogs

39759166
39759167
39759168
39759169

Popular Name: 2-chloro-N-[(1R)-1-[4-ethyl-5-[[2-keto-2-(p-anisidino)ethyl]thio]-1,2,4-triazol-3-yl]-2-methyl-propy 2-chloro-N-[(1R)-1-[4-ethyl-5-[[…

Find On: PubMed — Wikipedia — Google

Vendors

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)	4.25	-1.11	-15.58	2	8	0	98	502.04	10	↓ MOL2 SDF SMILES Flexibase

More about ZINC02840992

Synonyms (0)
Vendors (0)
Annotations (1)
Representations (1)
Notes (0)
Targets (0)
Clustered (0)
Reactome (0)
Rings (0)
Analogs (9)