ZINC 12

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ZINC Item

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62284218

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-fluoro-4-(2-methoxyethoxy)phenyl]-3-methylsulfanyl-imidazo[1,5-a]pyridine-1-carboxamide N-[3-fluoro-4-(2-methoxyethoxy)p…

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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)	3.19	7.54	-17.92	1	6	0	65	375.425	7	↓ MOL2 SDF SMILES Flexibase

62284259

Analogs

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Popular Name: N-[2-(diethylcarbamoyl)phenyl]-3-methylsulfanyl-imidazo[1,5-a]pyridine-1-carboxamide N-[2-(diethylcarbamoyl)phenyl]-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)	2.82	10.06	-19.06	1	6	0	67	382.489	6	↓ MOL2 SDF SMILES Flexibase

62298484

Analogs

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Popular Name: N-[3-(butanoylamino)-2-methyl-phenyl]-3-methylsulfanyl-imidazo[1,5-a]pyridine-1-carboxamide N-[3-(butanoylamino)-2-methyl-ph…

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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)	4.12	9.54	-17.76	2	6	0	76	382.489	6	↓ MOL2 SDF SMILES Flexibase

60549285

Analogs

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Popular Name: N-(2-bromophenyl)-3-methylsulfanyl-imidazo[1,5-a]pyridine-1-carboxamide N-(2-bromophenyl)-3-methylsulfan…

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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)	3.91	8.75	-11.71	1	4	0	46	362.252	3	↓ MOL2 SDF SMILES Flexibase

60549371

Analogs

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Popular Name: 3-methylsulfanyl-N-(2,4,6-trimethylphenyl)imidazo[1,5-a]pyridine-1-carboxamide 3-methylsulfanyl-N-(2,4,6-trimet…

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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)	3.42	10.26	-12.02	1	4	0	46	325.437	3	↓ MOL2 SDF SMILES Flexibase

60549521

Analogs

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Popular Name: N-(2-fluorophenyl)-3-methylsulfanyl-imidazo[1,5-a]pyridine-1-carboxamide N-(2-fluorophenyl)-3-methylsulfa…

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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)	3.27	8.09	-12.48	1	4	0	46	301.346	3	↓ MOL2 SDF SMILES Flexibase

60549780

Analogs

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Popular Name: 3-methylsulfanyl-N-(2,3,4-trifluorophenyl)imidazo[1,5-a]pyridine-1-carboxamide 3-methylsulfanyl-N-(2,3,4-triflu…

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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)	3.50	8.21	-10.49	1	4	0	46	337.326	3	↓ MOL2 SDF SMILES Flexibase

60549832

Analogs

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Popular Name: N-(2,6-difluorophenyl)-3-methylsulfanyl-imidazo[1,5-a]pyridine-1-carboxamide N-(2,6-difluorophenyl)-3-methyls…

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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	8.21	-16.48	1	4	0	46	319.336	3	↓ MOL2 SDF SMILES Flexibase

60549855

Analogs

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Popular Name: N-(2-chloro-4-fluoro-phenyl)-3-methylsulfanyl-imidazo[1,5-a]pyridine-1-carboxamide N-(2-chloro-4-fluoro-phenyl)-3-m…

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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)	3.92	8.68	-9.67	1	4	0	46	335.791	3	↓ MOL2 SDF SMILES Flexibase

60549906

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-fluoro-2-methyl-phenyl)-3-methylsulfanyl-imidazo[1,5-a]pyridine-1-carboxamide N-(5-fluoro-2-methyl-phenyl)-3-m…

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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)	3.69	8.95	-13.56	1	4	0	46	315.373	3	↓ MOL2 SDF SMILES Flexibase

60550104

Analogs

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Popular Name: N-(2-fluoro-4-methyl-phenyl)-3-methylsulfanyl-imidazo[1,5-a]pyridine-1-carboxamide N-(2-fluoro-4-methyl-phenyl)-3-m…

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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)	3.69	8.77	-12.01	1	4	0	46	315.373	3	↓ MOL2 SDF SMILES Flexibase

60550216

Analogs

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Popular Name: N-(2-ethoxyphenyl)-3-methylsulfanyl-imidazo[1,5-a]pyridine-1-carboxamide N-(2-ethoxyphenyl)-3-methylsulfa…

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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)	3.54	8.33	-13.55	1	5	0	56	327.409	5	↓ MOL2 SDF SMILES Flexibase

60550259

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,6-dimethylphenyl)-3-methylsulfanyl-imidazo[1,5-a]pyridine-1-carboxamide N-(2,6-dimethylphenyl)-3-methyls…

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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)	3.02	9.85	-12.52	1	4	0	46	311.41	3	↓ MOL2 SDF SMILES Flexibase

60550365

Analogs

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Popular Name: N-(2-acetylphenyl)-3-methylsulfanyl-imidazo[1,5-a]pyridine-1-carboxamide N-(2-acetylphenyl)-3-methylsulfa…

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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)	3.00	8.92	-18.38	1	5	0	63	325.393	4	↓ MOL2 SDF SMILES Flexibase

60550699

Analogs

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Popular Name: N-(3-chloro-4-cyano-phenyl)-3-methylsulfanyl-imidazo[1,5-a]pyridine-1-carboxamide N-(3-chloro-4-cyano-phenyl)-3-me…

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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)	3.51	8.8	-13.71	1	5	0	70	342.811	3	↓ MOL2 SDF SMILES Flexibase

60550795

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-fluoro-2-methyl-phenyl)-3-methylsulfanyl-imidazo[1,5-a]pyridine-1-carboxamide N-(4-fluoro-2-methyl-phenyl)-3-m…

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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)	3.69	8.95	-11.24	1	4	0	46	315.373	3	↓ MOL2 SDF SMILES Flexibase

60551217

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(methylcarbamoyl)phenyl]-3-methylsulfanyl-imidazo[1,5-a]pyridine-1-carboxamide N-[4-(methylcarbamoyl)phenyl]-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)	2.35	6.27	-18.6	2	6	0	76	340.408	4	↓ MOL2 SDF SMILES Flexibase

60551475

Analogs

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Popular Name: methyl methyl

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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)	3.93	9.24	-15.83	1	6	0	73	375.837	5	↓ MOL2 SDF SMILES Flexibase

60551551

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methyl-3-nitro-phenyl)-3-methylsulfanyl-imidazo[1,5-a]pyridine-1-carboxamide N-(2-methyl-3-nitro-phenyl)-3-me…

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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)	3.46	9.09	-13.32	1	7	0	92	342.38	4	↓ MOL2 SDF SMILES Flexibase

60551596

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methylsulfanyl-N-(3-nitrophenyl)imidazo[1,5-a]pyridine-1-carboxamide 3-methylsulfanyl-N-(3-nitropheny…

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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)	3.09	8.21	-20.12	1	7	0	92	328.353	4	↓ MOL2 SDF SMILES Flexibase

60552199

Analogs

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Popular Name: 3-methylsulfanyl-N-(2-methylsulfonylphenyl)imidazo[1,5-a]pyridine-1-carboxamide 3-methylsulfanyl-N-(2-methylsulf…

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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)	2.41	6.15	-17	1	6	0	81	361.448	4	↓ MOL2 SDF SMILES Flexibase

60552367

Analogs

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Popular Name: N-(3-acetamido-4-fluoro-phenyl)-3-methylsulfanyl-imidazo[1,5-a]pyridine-1-carboxamide N-(3-acetamido-4-fluoro-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)	2.46	6.98	-15.21	2	6	0	76	358.398	4	↓ MOL2 SDF SMILES Flexibase

60553711

Analogs

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Popular Name: N-[2-(isopropylcarbamoyl)phenyl]-3-methylsulfanyl-imidazo[1,5-a]pyridine-1-carboxamide N-[2-(isopropylcarbamoyl)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)	2.97	8.37	-19.15	2	6	0	76	368.462	5	↓ MOL2 SDF SMILES Flexibase

66431516

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-fluoro-2-(2-methoxyethoxy)phenyl]-3-methylsulfanyl-imidazo[1,5-a]pyridine-1-carboxamide N-[5-fluoro-2-(2-methoxyethoxy)p…

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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)	3.19	7.65	-16.21	1	6	0	65	375.425	7	↓ MOL2 SDF SMILES Flexibase

66440665

Analogs

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Popular Name: N-(3-carbamoyl-4-methyl-phenyl)-3-methylsulfanyl-imidazo[1,5-a]pyridine-1-carboxamide N-(3-carbamoyl-4-methyl-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)	2.35	5.45	-14.35	3	6	0	89	340.408	4	↓ MOL2 SDF SMILES Flexibase

69354074

Analogs

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Popular Name: N-[2-(difluoromethoxy)-5-nitro-phenyl]-3-methylsulfanyl-imidazo[1,5-a]pyridine-1-carboxamide N-[2-(difluoromethoxy)-5-nitro-p…

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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)	3.65	7.9	-17.93	1	8	0	101	394.359	6	↓ MOL2 SDF SMILES Flexibase

69355257

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-chloro-5-(methylcarbamoyl)phenyl]-3-methylsulfanyl-imidazo[1,5-a]pyridine-1-carboxamide N-[2-chloro-5-(methylcarbamoyl)p…

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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)	2.95	6.87	-20.52	2	6	0	76	374.853	4	↓ MOL2 SDF SMILES Flexibase

67238984

Analogs

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Popular Name: 3-methylsulfanyl-N-[4-(ureidomethyl)phenyl]imidazo[1,5-a]pyridine-1-carboxamide 3-methylsulfanyl-N-[4-(ureidomet…

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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)	1.99	4.2	-16.99	4	7	0	102	355.423	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 77817
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 = 77817 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=77817&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": "77817"        

    });
</script>

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