ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

65150930

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,5-dimethoxyphenyl)-2-[8-(m-tolylsulfanyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide N-(2,5-dimethoxyphenyl)-2-[8-(m-…

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)	3.10	8.83	-20.38	1	9	0	100	451.508	7	↓ MOL2 SDF SMILES Flexibase

65150934

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	3.61	11.7	-20.16	1	9	0	108	463.519	8	↓ MOL2 SDF SMILES Flexibase

65150948

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[8-(m-tolylsulfanyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetam 2-[8-(m-tolylsulfanyl)-3-oxo-[1,…

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)	3.93	11.12	-20.62	1	7	0	81	459.453	6	↓ MOL2 SDF SMILES Flexibase

65150955

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[8-(m-tolylsulfanyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2- N-[2-chloro-5-(trifluoromethyl)p…

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)	4.56	11.76	-17.26	1	7	0	81	493.898	6	↓ MOL2 SDF SMILES Flexibase

65150957

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[8-(m-tolylsulfanyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2- N-[4-chloro-3-(trifluoromethyl)p…

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)	4.56	11.53	-16.97	1	7	0	81	493.898	6	↓ MOL2 SDF SMILES Flexibase

65150959

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[8-(m-tolylsulfanyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2- N-[4-chloro-2-(trifluoromethyl)p…

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)	4.56	11.93	-13.91	1	7	0	81	493.898	6	↓ MOL2 SDF SMILES Flexibase

65151008

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,4-dimethylphenyl)-2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]ac N-(2,4-dimethylphenyl)-2-[8-(2,4…

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)	4.29	12.24	-18.21	1	7	0	81	433.537	5	↓ MOL2 SDF SMILES Flexibase

65151009

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,5-dimethylphenyl)-2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]ac N-(2,5-dimethylphenyl)-2-[8-(2,4…

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)	4.29	12.25	-18.27	1	7	0	81	433.537	5	↓ MOL2 SDF SMILES Flexibase

65151010

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(4-methoxyphenyl)aceta 2-[8-(2,4-dimethylphenyl)sulfany…

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)	3.52	9.98	-18.63	1	8	0	91	435.509	6	↓ MOL2 SDF SMILES Flexibase

65151011

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,5-dimethoxyphenyl)-2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]a N-(2,5-dimethoxyphenyl)-2-[8-(2,…

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)	3.50	9.4	-20.18	1	9	0	100	465.535	7	↓ MOL2 SDF SMILES Flexibase

65151014

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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)	3.76	11.71	-16.58	1	9	0	108	463.519	7	↓ MOL2 SDF SMILES Flexibase

65151015

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	4.01	12.27	-19.96	1	9	0	108	477.546	8	↓ MOL2 SDF SMILES Flexibase

65151017

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chloro-2-fluoro-phenyl)-2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2 N-(4-chloro-2-fluoro-phenyl)-2-[…

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)	4.23	11.33	-14.62	1	7	0	81	457.918	5	↓ MOL2 SDF SMILES Flexibase

65151018

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[3-(trifluoromethyl)ph 2-[8-(2,4-dimethylphenyl)sulfany…

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)	4.33	11.7	-20.47	1	7	0	81	473.48	6	↓ MOL2 SDF SMILES Flexibase

65151021

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chloro-2-methyl-phenyl)-2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2 N-(3-chloro-2-methyl-phenyl)-2-[…

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)	4.49	12.02	-16.67	1	7	0	81	453.955	5	↓ MOL2 SDF SMILES Flexibase

65151023

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chloro-4-methyl-phenyl)-2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2 N-(2-chloro-4-methyl-phenyl)-2-[…

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)	4.51	11.98	-15.32	1	7	0	81	453.955	5	↓ MOL2 SDF SMILES Flexibase

65151025

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chloro-4-methoxy-phenyl)-2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin- N-(3-chloro-4-methoxy-phenyl)-2-…

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)	4.12	10.54	-21.27	1	8	0	91	469.954	6	↓ MOL2 SDF SMILES Flexibase

65151028

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,5-dimethoxyphenyl)-2-[8-(2-ethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetam N-(2,5-dimethoxyphenyl)-2-[8-(2-…

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)	3.54	9.35	-20.37	1	9	0	100	465.535	8	↓ MOL2 SDF SMILES Flexibase

65151030

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-dimethoxyphenyl)-2-[8-(2-ethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetam N-(3,4-dimethoxyphenyl)-2-[8-(2-…

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)	3.15	9.84	-20.7	1	9	0	100	465.535	8	↓ MOL2 SDF SMILES Flexibase

65151032

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[8-(2-ethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3-methylsulfanylphenyl)ace 2-[8-(2-ethylphenyl)sulfanyl-3-o…

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)	3.91	11.66	-20.98	1	7	0	81	451.577	7	↓ MOL2 SDF SMILES Flexibase

65151035

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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)	3.81	11.67	-16.75	1	9	0	108	463.519	8	↓ MOL2 SDF SMILES Flexibase

65151037

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	4.05	12.23	-21.76	1	9	0	108	477.546	9	↓ MOL2 SDF SMILES Flexibase

65151040

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-bromophenyl)-2-[8-(2-ethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide N-(2-bromophenyl)-2-[8-(2-ethylp…

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)	4.26	11.39	-15.4	1	7	0	81	484.379	6	↓ MOL2 SDF SMILES Flexibase

65151041

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chloro-4-fluoro-phenyl)-2-[8-(2-ethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]a N-(3-chloro-4-fluoro-phenyl)-2-[…

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)	4.27	11.21	-20.18	1	7	0	81	457.918	6	↓ MOL2 SDF SMILES Flexibase

65151042

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chloro-2-fluoro-phenyl)-2-[8-(2-ethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]a N-(4-chloro-2-fluoro-phenyl)-2-[…

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)	4.27	11.29	-14.73	1	7	0	81	457.918	6	↓ MOL2 SDF SMILES Flexibase

65151043

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[8-(2-ethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[3-(trifluoromethyl)phenyl] 2-[8-(2-ethylphenyl)sulfanyl-3-o…

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)	4.37	11.65	-20.71	1	7	0	81	473.48	7	↓ MOL2 SDF SMILES Flexibase

65151046

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-chloro-2-methyl-phenyl)-2-[8-(2-ethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]a N-(5-chloro-2-methyl-phenyl)-2-[…

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)	4.56	12.07	-19.62	1	7	0	81	453.955	6	↓ MOL2 SDF SMILES Flexibase

65151050

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-butylphenyl)-2-[8-(3-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide N-(4-butylphenyl)-2-[8-(3-fluoro…

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)	4.64	12.51	-18.6	1	7	0	81	451.527	8	↓ MOL2 SDF SMILES Flexibase

65151053

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,5-dimethoxyphenyl)-2-[8-(3-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]aceta N-(2,5-dimethoxyphenyl)-2-[8-(3-…

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	8.23	-21.11	1	9	0	100	455.471	7	↓ MOL2 SDF SMILES Flexibase

65151055

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-dimethoxyphenyl)-2-[8-(3-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]aceta N-(3,4-dimethoxyphenyl)-2-[8-(3-…

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)	2.42	8.71	-21.5	1	9	0	100	455.471	7	↓ MOL2 SDF SMILES Flexibase

65151056

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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)	3.08	10.51	-18.14	1	9	0	108	453.455	7	↓ MOL2 SDF SMILES Flexibase

65151057

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	3.45	11.44	-17.77	1	9	0	108	467.482	8	↓ MOL2 SDF SMILES Flexibase

65151058

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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)	2.92	10.16	-26.49	1	9	0	108	453.455	7	↓ MOL2 SDF SMILES Flexibase

65151059

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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)	2.94	10.17	-21.13	1	9	0	108	453.455	7	↓ MOL2 SDF SMILES Flexibase

65151060

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	3.32	11.1	-20.94	1	9	0	108	467.482	8	↓ MOL2 SDF SMILES Flexibase

65151067

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-chloro-2-methoxy-phenyl)-2-[8-(3-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl N-(5-chloro-2-methoxy-phenyl)-2-…

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)	3.44	9.45	-18.87	1	8	0	91	459.89	6	↓ MOL2 SDF SMILES Flexibase

67255545

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-dimethylaminophenyl)-2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl N-(4-dimethylaminophenyl)-2-[8-(…

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)	3.56	11.1	-18.82	1	8	0	85	448.552	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	11.86	-91.13	2	8	0	86	449.56	6	↓ MOL2 SDF SMILES Flexibase

67255566

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3-methoxyphenyl)aceta 2-[8-(2,4-dimethylphenyl)sulfany…

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)	3.49	9.99	-21.24	1	8	0	91	435.509	6	↓ MOL2 SDF SMILES Flexibase

67255569

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(4-ethylphenyl)acetami 2-[8-(2,4-dimethylphenyl)sulfany…

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)	4.37	12.12	-17.7	1	7	0	81	433.537	6	↓ MOL2 SDF SMILES Flexibase

67255573

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetam N-(2-chlorophenyl)-2-[8-(2,4-dim…

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)	4.09	11.31	-15.46	1	7	0	81	439.928	5	↓ MOL2 SDF SMILES Flexibase

67255576

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,4-dimethoxyphenyl)-2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]a N-(2,4-dimethoxyphenyl)-2-[8-(2,…

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)	3.50	9.41	-17.66	1	9	0	100	465.535	7	↓ MOL2 SDF SMILES Flexibase

67255580

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[2-(trifluoromethyl)ph 2-[8-(2,4-dimethylphenyl)sulfany…

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)	4.31	11.98	-15.28	1	7	0	81	473.48	6	↓ MOL2 SDF SMILES Flexibase

67255583

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-ethyl-N-(m-tolyl)aceta 2-[8-(2,4-dimethylphenyl)sulfany…

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)	4.50	13.83	-17.69	0	7	0	73	447.564	6	↓ MOL2 SDF SMILES Flexibase

67255588

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-ethyl-N-phenyl-acetami 2-[8-(2,4-dimethylphenyl)sulfany…

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)	4.08	13.16	-17.68	0	7	0	73	433.537	6	↓ MOL2 SDF SMILES Flexibase

67255608

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(4-isopropylphenyl)ace 2-[8-(2,4-dimethylphenyl)sulfany…

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)	4.97	12.62	-17.59	1	7	0	81	447.564	6	↓ MOL2 SDF SMILES Flexibase

67255613

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	4.14	12.61	-16.82	1	9	0	108	477.546	8	↓ MOL2 SDF SMILES Flexibase

67255616

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,6-dimethylphenyl)-2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]ac N-(2,6-dimethylphenyl)-2-[8-(2,4…

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)	3.32	12.39	-17.09	1	7	0	81	433.537	5	↓ MOL2 SDF SMILES Flexibase

67255617

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,4-difluorophenyl)-2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]ac N-(2,4-difluorophenyl)-2-[8-(2,4…

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)	3.71	10.88	-14.92	1	7	0	81	441.463	5	↓ MOL2 SDF SMILES Flexibase

67255622

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(2-fluorophenyl)acetam 2-[8-(2,4-dimethylphenyl)sulfany…

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)	3.58	10.81	-16.03	1	7	0	81	423.473	5	↓ MOL2 SDF SMILES Flexibase

67255625

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-methyl-N-phenyl-acetam 2-[8-(2,4-dimethylphenyl)sulfany…

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)	3.70	12.33	-18.41	0	7	0	73	419.51	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 376062
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 = 376062 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=376062&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": "376062"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations