ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

13253649

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-[(4-allyl-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]acetyl]amino]terephthalic 2-[[2-[(4-allyl-5-oxo-[1,2,4]tri…

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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)	3.18	11.81	-105.86	1	11	-2	162	477.458	8	↓ MOL2 SDF SMILES Flexibase

13406745

Analogs

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Popular Name: 2-[[2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]acetyl]amino]terephthalic 2-[[2-[(4-methyl-5-oxo-[1,2,4]tr…

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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)	2.53	10.31	-105.6	1	11	-2	162	451.42	6	↓ MOL2 SDF SMILES Flexibase

13409553

Analogs

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Popular Name: 2-[[2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]acetyl]amino]terephthalic 2-[[2-[(4-butyl-5-oxo-[1,2,4]tri…

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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)	3.97	12.79	-105.55	1	11	-2	162	493.501	9	↓ MOL2 SDF SMILES Flexibase

23939282

Analogs

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Popular Name: (2S)-N-methyl-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]-N-phenyl-propanamid (2S)-N-methyl-2-[(5-oxo-4-pentyl…

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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)	5.16	16.28	-13.51	0	7	0	73	449.58	8	↓ MOL2 SDF SMILES Flexibase

23939284

Analogs

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Popular Name: (2R)-N-methyl-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]-N-phenyl-propanamid (2R)-N-methyl-2-[(5-oxo-4-pentyl…

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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)	5.16	16.23	-13.38	0	7	0	73	449.58	8	↓ MOL2 SDF SMILES Flexibase

23942446

Analogs

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Popular Name: N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl] N-[2-(cyanomethylsulfanyl)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)	4.72	15.69	-19.57	1	8	0	105	492.63	10	↓ MOL2 SDF SMILES Flexibase

3590557

Analogs

45631081

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Popular Name: 2-[(4-allyl-5-keto-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)thio]-N-methyl-N-phenyl-acetamide 2-[(4-allyl-5-keto-[1,2,4]triazo…

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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)	3.49	13.99	-14.43	0	7	0	73	405.483	6	↓ MOL2 SDF SMILES Flexibase

3590560

Analogs

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Popular Name: 2-[(4-allyl-5-keto-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)thio]-N-(3,4-difluorophenyl)acetamide 2-[(4-allyl-5-keto-[1,2,4]triazo…

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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	2.81	-17.66	1	7	0	81	427.436	6	↓ MOL2 SDF SMILES Flexibase

3590561

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-allyl-5-keto-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)thio]-N-(2,4-difluorophenyl)acetamide 2-[(4-allyl-5-keto-[1,2,4]triazo…

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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	2.85	-12.82	1	7	0	81	427.436	6	↓ MOL2 SDF SMILES Flexibase

3590568

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-allyl-5-keto-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)thio]-N-(4-cyanophenyl)acetamide 2-[(4-allyl-5-keto-[1,2,4]triazo…

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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	2.7	-17.41	1	8	0	105	416.466	6	↓ MOL2 SDF SMILES Flexibase

3590570

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-allyl-5-keto-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)thio]-N-(2-fluorophenyl)acetamide 2-[(4-allyl-5-keto-[1,2,4]triazo…

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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)	3.36	2.11	-13.55	1	7	0	81	409.446	6	↓ MOL2 SDF SMILES Flexibase

3590577

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4-allyl-5-keto-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)thio]-N-(3-nitrophenyl)propionamide (2S)-2-[(4-allyl-5-keto-[1,2,4]t…

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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)	3.55	13.51	-16.19	1	10	0	127	450.48	7	↓ MOL2 SDF SMILES Flexibase

3590579

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4-allyl-5-keto-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)thio]-N-(3-nitrophenyl)propionamide (2R)-2-[(4-allyl-5-keto-[1,2,4]t…

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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)	3.55	13.51	-15.96	1	10	0	127	450.48	7	↓ MOL2 SDF SMILES Flexibase

3590582

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-allyl-5-keto-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)thio]-N-(2,5-difluorophenyl)acetamide 2-[(4-allyl-5-keto-[1,2,4]triazo…

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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	2.85	-13.91	1	7	0	81	427.436	6	↓ MOL2 SDF SMILES Flexibase

3591098

Analogs

3361407

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-allyl-5-keto-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)thio]-N-(2-ethyl-6-methyl-phenyl)acetamide 2-[(4-allyl-5-keto-[1,2,4]triazo…

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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)	3.58	14.54	-13.43	1	7	0	81	433.537	7	↓ MOL2 SDF SMILES Flexibase

16872719

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(3,4-difluorophenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]propan (2S)-N-(3,4-difluorophenyl)-2-[(…

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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)	4.10	13.18	-16.8	1	7	0	81	443.479	6	↓ MOL2 SDF SMILES Flexibase

16872720

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(3,4-difluorophenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]propan (2R)-N-(3,4-difluorophenyl)-2-[(…

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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)	4.10	13.17	-16.6	1	7	0	81	443.479	6	↓ MOL2 SDF SMILES Flexibase

16872749

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[2-(difluoromethoxy)phenyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl (2S)-N-[2-(difluoromethoxy)pheny…

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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)	4.41	12.76	-14.72	1	8	0	91	473.505	8	↓ MOL2 SDF SMILES Flexibase

16872750

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[2-(difluoromethoxy)phenyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl (2R)-N-[2-(difluoromethoxy)pheny…

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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)	4.41	12.74	-14.87	1	8	0	91	473.505	8	↓ MOL2 SDF SMILES Flexibase

16872753

Analogs

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Popular Name: (2S)-N-(2-acetylphenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]propanamid (2S)-N-(2-acetylphenyl)-2-[(5-ox…

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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)	3.70	13.95	-15.23	1	8	0	98	449.536	7	↓ MOL2 SDF SMILES Flexibase

16872754

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2-acetylphenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]propanamid (2R)-N-(2-acetylphenyl)-2-[(5-ox…

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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)	3.70	13.92	-15.29	1	8	0	98	449.536	7	↓ MOL2 SDF SMILES Flexibase

68957320

Analogs

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Popular Name: 2-[(4-allyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-propylphenyl)acetamide 2-[(4-allyl-5-oxo-[1,2,4]triazol…

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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)	4.55	14.39	-14.03	1	7	0	81	433.537	8	↓ MOL2 SDF SMILES Flexibase

65502041

Analogs

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Popular Name: 4-isobutyl-1-[2-(2-methylanilino)-2-oxo-ethyl]sulfanyl-N-[(1R)-1-methylpropyl]-5-oxo-[1,2,4]triazolo 4-isobutyl-1-[2-(2-methylanilino…

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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)	4.50	14.63	-19.19	2	9	0	110	520.659	9	↓ MOL2 SDF SMILES Flexibase

65502048

Analogs

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Popular Name: 4-isobutyl-1-[2-(2-methylanilino)-2-oxo-ethyl]sulfanyl-N-[(1S)-1-methylpropyl]-5-oxo-[1,2,4]triazolo 4-isobutyl-1-[2-(2-methylanilino…

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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)	4.50	14.63	-19.19	2	9	0	110	520.659	9	↓ MOL2 SDF SMILES Flexibase

65502139

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-isobutyl-1-[2-(3-methylanilino)-2-oxo-ethyl]sulfanyl-N-[(1R)-1-methylpropyl]-5-oxo-[1,2,4]triazolo 4-isobutyl-1-[2-(3-methylanilino…

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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)	4.53	14.47	-19.49	2	9	0	110	520.659	9	↓ MOL2 SDF SMILES Flexibase

65502145

Analogs

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Popular Name: 4-isobutyl-1-[2-(3-methylanilino)-2-oxo-ethyl]sulfanyl-N-[(1S)-1-methylpropyl]-5-oxo-[1,2,4]triazolo 4-isobutyl-1-[2-(3-methylanilino…

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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)	4.53	14.46	-19.55	2	9	0	110	520.659	9	↓ MOL2 SDF SMILES Flexibase

65532199

Analogs

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Popular Name: 4-isobutyl-1-[2-(4-methylanilino)-2-oxo-ethyl]sulfanyl-N-[(1R)-1-methylpropyl]-5-oxo-[1,2,4]triazolo 4-isobutyl-1-[2-(4-methylanilino…

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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)	4.55	14.46	-19.42	2	9	0	110	520.659	9	↓ MOL2 SDF SMILES Flexibase

65532202

Analogs

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Popular Name: 4-isobutyl-1-[2-(4-methylanilino)-2-oxo-ethyl]sulfanyl-N-[(1S)-1-methylpropyl]-5-oxo-[1,2,4]triazolo 4-isobutyl-1-[2-(4-methylanilino…

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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)	4.55	14.46	-19.4	2	9	0	110	520.659	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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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 = 116957 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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