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ZINC Item

Suppliers, Protomers, & Similar Substances

13253645

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[(4-allyl-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-3-carboxy (3R)-1-[2-[(4-allyl-5-oxo-[1,2,4…

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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)	1.82	12.08	-57.19	0	9	-1	113	426.478	6	↓ MOL2 SDF SMILES Flexibase

13253647

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[(4-allyl-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-3-carboxy (3S)-1-[2-[(4-allyl-5-oxo-[1,2,4…

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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)	1.82	12.1	-57.32	0	9	-1	113	426.478	6	↓ MOL2 SDF SMILES Flexibase

13253651

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(4-allyl-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-4-carboxylic 1-[2-[(4-allyl-5-oxo-[1,2,4]tria…

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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)	1.82	12.08	-55.62	0	9	-1	113	426.478	6	↓ MOL2 SDF SMILES Flexibase

13253668

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[(4-allyl-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-2-carboxy (2S)-1-[2-[(4-allyl-5-oxo-[1,2,4…

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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)	0.48	13.05	-64.95	0	9	-1	113	426.478	6	↓ MOL2 SDF SMILES Flexibase

13253670

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[(4-allyl-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-2-carboxy (2R)-1-[2-[(4-allyl-5-oxo-[1,2,4…

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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)	0.48	13.12	-65.11	0	9	-1	113	426.478	6	↓ MOL2 SDF SMILES Flexibase

13406737

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-3-carbox (3R)-1-[2-[(4-methyl-5-oxo-[1,2,…

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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)	1.17	10.58	-57.42	0	9	-1	113	400.44	4	↓ MOL2 SDF SMILES Flexibase

13406741

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-3-carbox (3S)-1-[2-[(4-methyl-5-oxo-[1,2,…

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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)	1.17	10.58	-57.47	0	9	-1	113	400.44	4	↓ MOL2 SDF SMILES Flexibase

13406777

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-2-carbox (2R)-1-[2-[(4-methyl-5-oxo-[1,2,…

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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)	-0.16	11.62	-65.29	0	9	-1	113	400.44	4	↓ MOL2 SDF SMILES Flexibase

13406781

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-2-carbox (2S)-1-[2-[(4-methyl-5-oxo-[1,2,…

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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)	-0.16	11.56	-65.1	0	9	-1	113	400.44	4	↓ MOL2 SDF SMILES Flexibase

13409018

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[[4-(3-ethoxypropyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]acetyl]piperidin (3R)-1-[2-[[4-(3-ethoxypropyl)-5…

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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)	1.80	12.32	-58.76	0	10	-1	122	472.547	9	↓ MOL2 SDF SMILES Flexibase

13409022

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[[4-(3-ethoxypropyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]acetyl]piperidin (3S)-1-[2-[[4-(3-ethoxypropyl)-5…

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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)	1.80	12.32	-58.74	0	10	-1	122	472.547	9	↓ MOL2 SDF SMILES Flexibase

13409026

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[4-(3-ethoxypropyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]acetyl]piperidine-4-c 1-[2-[[4-(3-ethoxypropyl)-5-oxo-…

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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)	1.80	12.33	-57.19	0	10	-1	122	472.547	9	↓ MOL2 SDF SMILES Flexibase

13409038

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[[4-(3-ethoxypropyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]acetyl]piperidin (2R)-1-[2-[[4-(3-ethoxypropyl)-5…

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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)	0.47	13.36	-66.87	0	10	-1	122	472.547	9	↓ MOL2 SDF SMILES Flexibase

13409042

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[[4-(3-ethoxypropyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]acetyl]piperidin (2S)-1-[2-[[4-(3-ethoxypropyl)-5…

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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)	0.47	13.3	-66.74	0	10	-1	122	472.547	9	↓ MOL2 SDF SMILES Flexibase

13409547

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-3-carboxy (3R)-1-[2-[(4-butyl-5-oxo-[1,2,4…

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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)	2.61	13.06	-57.1	0	9	-1	113	442.521	7	↓ MOL2 SDF SMILES Flexibase

13409550

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-3-carboxy (3S)-1-[2-[(4-butyl-5-oxo-[1,2,4…

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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)	2.61	13.06	-57.11	0	9	-1	113	442.521	7	↓ MOL2 SDF SMILES Flexibase

13409556

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-4-carboxylic 1-[2-[(4-butyl-5-oxo-[1,2,4]tria…

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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)	2.61	13.07	-55.36	0	9	-1	113	442.521	7	↓ MOL2 SDF SMILES Flexibase

13409590

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-2-carboxy (2R)-1-[2-[(4-butyl-5-oxo-[1,2,4…

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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)	1.27	14.1	-65.16	0	9	-1	113	442.521	7	↓ MOL2 SDF SMILES Flexibase

13409594

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-2-carboxy (2S)-1-[2-[(4-butyl-5-oxo-[1,2,4…

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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)	1.27	14.04	-64.93	0	9	-1	113	442.521	7	↓ MOL2 SDF SMILES Flexibase

13409807

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[(4-isopentyl-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-3-car (3R)-1-[2-[(4-isopentyl-5-oxo-[1…

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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	13.58	-56.96	0	9	-1	113	456.548	7	↓ MOL2 SDF SMILES Flexibase

13409811

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[(4-isopentyl-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-3-car (3S)-1-[2-[(4-isopentyl-5-oxo-[1…

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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	13.57	-56.93	0	9	-1	113	456.548	7	↓ MOL2 SDF SMILES Flexibase

13409815

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(4-isopentyl-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-4-carboxyl 1-[2-[(4-isopentyl-5-oxo-[1,2,4]…

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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	13.58	-55.24	0	9	-1	113	456.548	7	↓ MOL2 SDF SMILES Flexibase

13409832

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[(4-isopentyl-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-2-car (2R)-1-[2-[(4-isopentyl-5-oxo-[1…

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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)	1.49	14.62	-65.03	0	9	-1	113	456.548	7	↓ MOL2 SDF SMILES Flexibase

13409834

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[(4-isopentyl-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-2-car (2S)-1-[2-[(4-isopentyl-5-oxo-[1…

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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)	1.49	14.55	-64.79	0	9	-1	113	456.548	7	↓ MOL2 SDF SMILES Flexibase

13410390

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]acetyl]piperidi (3R)-1-[2-[[4-(3-methoxypropyl)-…

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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)	1.43	11.35	-58.78	0	10	-1	122	458.52	8	↓ MOL2 SDF SMILES Flexibase

13410392

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]acetyl]piperidi (3S)-1-[2-[[4-(3-methoxypropyl)-…

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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)	1.43	11.35	-58.75	0	10	-1	122	458.52	8	↓ MOL2 SDF SMILES Flexibase

13410396

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]acetyl]piperidine-4- 1-[2-[[4-(3-methoxypropyl)-5-oxo…

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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)	1.43	11.36	-57.11	0	10	-1	122	458.52	8	↓ MOL2 SDF SMILES Flexibase

13410414

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]acetyl]piperidi (2R)-1-[2-[[4-(3-methoxypropyl)-…

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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)	0.09	12.39	-66.83	0	10	-1	122	458.52	8	↓ MOL2 SDF SMILES Flexibase

13410418

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]acetyl]piperidi (2S)-1-[2-[[4-(3-methoxypropyl)-…

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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)	0.09	12.33	-66.73	0	10	-1	122	458.52	8	↓ MOL2 SDF SMILES Flexibase

13410430

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-3-carbox (3R)-1-[2-[(5-oxo-4-pentyl-[1,2,…

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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)	3.11	13.84	-57	0	9	-1	113	456.548	8	↓ MOL2 SDF SMILES Flexibase

13410434

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-3-carbox (3S)-1-[2-[(5-oxo-4-pentyl-[1,2,…

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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)	3.11	13.85	-56.98	0	9	-1	113	456.548	8	↓ MOL2 SDF SMILES Flexibase

13410438

Analogs

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Popular Name: 1-[2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-4-carboxylic 1-[2-[(5-oxo-4-pentyl-[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)	3.11	13.85	-55.3	0	9	-1	113	456.548	8	↓ MOL2 SDF SMILES Flexibase

13410457

Analogs

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Popular Name: (2R)-1-[2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-2-carbox (2R)-1-[2-[(5-oxo-4-pentyl-[1,2,…

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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)	1.78	14.89	-65.06	0	9	-1	113	456.548	8	↓ MOL2 SDF SMILES Flexibase

13410461

Analogs

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Popular Name: (2S)-1-[2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-2-carbox (2S)-1-[2-[(5-oxo-4-pentyl-[1,2,…

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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)	1.78	14.82	-64.87	0	9	-1	113	456.548	8	↓ MOL2 SDF SMILES Flexibase

23939275

Analogs

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Popular Name: 1-[2-[(2S,6S)-2,6-dimethyl-1-piperidyl]-2-oxo-ethyl]sulfanyl-4-pentyl-[1,2,4]triazolo[4,5-a]quinazol 1-[2-[(2S,6S)-2,6-dimethyl-1-pip…

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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)	4.66	15.41	-11.4	0	7	0	73	441.601	7	↓ MOL2 SDF SMILES Flexibase

23939277

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(2R,6S)-2,6-dimethyl-1-piperidyl]-2-oxo-ethyl]sulfanyl-4-pentyl-[1,2,4]triazolo[4,5-a]quinazol 1-[2-[(2R,6S)-2,6-dimethyl-1-pip…

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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)	4.66	15.07	-11.58	0	7	0	73	441.601	7	↓ MOL2 SDF SMILES Flexibase

23939280

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(2R,6R)-2,6-dimethyl-1-piperidyl]-2-oxo-ethyl]sulfanyl-4-pentyl-[1,2,4]triazolo[4,5-a]quinazol 1-[2-[(2R,6R)-2,6-dimethyl-1-pip…

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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)	4.66	15.41	-11.44	0	7	0	73	441.601	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 116954
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

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