ZINC 12

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ZINC Item

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52918815

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(2-aminophenyl)ethyl]quinazolin-4-one 3-[2-(2-aminophenyl)ethyl]quinaz…

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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)	2.29	7.87	-10.25	2	4	0	61	265.316	3	↓ MOL2 SDF SMILES Flexibase

18957649

Analogs

21672822
21672826
21751628

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-prop-2-ynyl-acetamide 2-[4-oxo-3-[2-(4-sulfamoylphenyl…

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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)	1.73	5.14	-19.55	3	8	0	124	456.549	8	↓ MOL2 SDF SMILES Flexibase

53565461

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-4-oxo-3-phenethyl-2-thioxo-1H-quinazoline-7-carboxamide N-methyl-4-oxo-3-phenethyl-2-thi…

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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)	2.74	7.96	-45.28	1	5	-1	64	338.412	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.01	8.26	-13.5	2	5	0	67	339.42	4	↓ MOL2 SDF SMILES Flexibase

13266007

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-oxo-2-[2-oxo-2-(sec-butylcarbamoylamino)ethyl]sulfanyl-3-phenethyl-quinazoline-7-carboxylic 4-oxo-2-[2-oxo-2-(sec-butylcarba…

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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)	3.63	11.25	-57.1	2	9	-1	133	481.554	9	↓ MOL2 SDF SMILES Flexibase

13266009

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-oxo-2-[2-oxo-2-(sec-butylcarbamoylamino)ethyl]sulfanyl-3-phenethyl-quinazoline-7-carboxylic 4-oxo-2-[2-oxo-2-(sec-butylcarba…

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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)	3.63	11.25	-57.07	2	9	-1	133	481.554	9	↓ MOL2 SDF SMILES Flexibase

13266101

Analogs

13034328

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(diisopropylamino)-2-oxo-ethyl]sulfanyl-4-oxo-3-phenethyl-quinazoline-7-carboxylic 2-[2-(diisopropylamino)-2-oxo-et…

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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)	4.36	13.44	-48.79	0	7	-1	95	466.583	9	↓ MOL2 SDF SMILES Flexibase

13266671

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(butyl-sec-butyl-amino)-2-oxo-ethyl]sulfanyl-4-oxo-3-phenethyl-quinazoline-7-carboxylic 2-[2-(butyl-sec-butyl-amino)-2-o…

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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)	5.66	15.21	-49.01	0	7	-1	95	494.637	12	↓ MOL2 SDF SMILES Flexibase

13266672

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(butyl-sec-butyl-amino)-2-oxo-ethyl]sulfanyl-4-oxo-3-phenethyl-quinazoline-7-carboxylic 2-[2-(butyl-sec-butyl-amino)-2-o…

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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)	5.66	15.35	-48.93	0	7	-1	95	494.637	12	↓ MOL2 SDF SMILES Flexibase

13266799

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-3-phenethyl-quinazoline-7-carboxylic 4-oxo-2-[2-oxo-2-(2,2,2-trifluor…

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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	9.75	-50.7	1	7	-1	104	464.445	9	↓ MOL2 SDF SMILES Flexibase

13267080

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(bis(2-methoxyethyl)amino)-2-oxo-ethyl]sulfanyl-4-oxo-3-phenethyl-quinazoline-7-carboxylic 2-[2-(bis(2-methoxyethyl)amino)-…

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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)	2.98	10.71	-49.8	0	9	-1	114	498.581	13	↓ MOL2 SDF SMILES Flexibase

13273699

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-[3-[(1S)-1-benzyl-2-hydroxy-2-oxo-ethyl]-4-oxo-quinazolin-2-yl]sulfanylacetyl]amino]-4-me (2R)-2-[[2-[3-[(1S)-1-benzyl-2-h…

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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)	1.54	12.44	-124.79	1	9	-2	144	495.557	11	↓ MOL2 SDF SMILES Flexibase

13273700

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-[3-[(1S)-1-benzyl-2-hydroxy-2-oxo-ethyl]-4-oxo-quinazolin-2-yl]sulfanylacetyl]amino]-4-me (2S)-2-[[2-[3-[(1S)-1-benzyl-2-h…

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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)	1.54	12.49	-119.44	1	9	-2	144	495.557	11	↓ MOL2 SDF SMILES Flexibase

13274049

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[(1R)-1-carboxy-3-methyl-butyl]amino]-2-oxo-ethyl]sulfanyl-4-oxo-3-phenethyl-quinazoline-7-car 2-[2-[[(1R)-1-carboxy-3-methyl-b…

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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)	2.20	11.58	-103.17	1	9	-2	144	495.557	11	↓ MOL2 SDF SMILES Flexibase

13274050

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[(1S)-1-carboxy-3-methyl-butyl]amino]-2-oxo-ethyl]sulfanyl-4-oxo-3-phenethyl-quinazoline-7-car 2-[2-[[(1S)-1-carboxy-3-methyl-b…

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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)	2.20	11.57	-103.35	1	9	-2	144	495.557	11	↓ MOL2 SDF SMILES Flexibase

13280204

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-oxo-3-phenethyl-2-propylsulfanyl-quinazoline-7-carboxylic 4-oxo-3-phenethyl-2-propylsulfan…

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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)	4.54	11.69	-49.73	0	5	-1	75	367.45	7	↓ MOL2 SDF SMILES Flexibase

13280233

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-butoxy-2-oxo-ethyl)sulfanyl-4-oxo-3-phenethyl-quinazoline-7-carboxylic 2-(2-butoxy-2-oxo-ethyl)sulfanyl…

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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)	4.96	13.41	-49.07	0	7	-1	101	439.513	11	↓ MOL2 SDF SMILES Flexibase

13280235

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-1-allophanoyl-2-methyl-propyl]sulfanyl-4-oxo-3-phenethyl-quinazoline-7-carboxylic 2-[(1R)-1-allophanoyl-2-methyl-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)	3.15	9.75	-61.57	3	9	-1	147	467.527	8	↓ MOL2 SDF SMILES Flexibase

13280236

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-1-allophanoyl-2-methyl-propyl]sulfanyl-4-oxo-3-phenethyl-quinazoline-7-carboxylic 2-[(1S)-1-allophanoyl-2-methyl-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)	3.15	9.05	-62.21	3	9	-1	147	467.527	8	↓ MOL2 SDF SMILES Flexibase

13280243

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(2-cyanoethylamino)-2-oxo-ethyl]sulfanyl-4-oxo-3-phenethyl-quinazoline-7-carboxylic 2-[2-(2-cyanoethylamino)-2-oxo-e…

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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)	2.23	9.79	-56.46	1	8	-1	128	435.485	9	↓ MOL2 SDF SMILES Flexibase

61453585

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-isobutoxypropyl)-4-oxo-3-phenethyl-2-thioxo-1H-quinazoline-7-carboxamide N-(3-isobutoxypropyl)-4-oxo-3-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	11.09	-44.29	1	6	-1	73	438.573	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.39	11.39	-13.18	2	6	0	76	439.581	10	↓ MOL2 SDF SMILES Flexibase

65321038

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-oxo-3-phenethyl-quinazoline-6-carboxylic 4-oxo-3-phenethyl-quinazoline-6-…

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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)	2.74	10.44	-59.56	0	5	-1	75	293.302	4	↓ MOL2 SDF SMILES Flexibase

65584901

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6,8-dichloro-3-[(2S)-2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]quinazolin-4-one 6,8-dichloro-3-[(2S)-2-hydroxy-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)	2.00	5.3	-21.49	1	6	0	89	413.282	4	↓ MOL2 SDF SMILES Flexibase

65584903

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6,8-dichloro-3-[(2R)-2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]quinazolin-4-one 6,8-dichloro-3-[(2R)-2-hydroxy-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)	2.00	6.01	-19.24	1	6	0	89	413.282	4	↓ MOL2 SDF SMILES Flexibase

67259290

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethylsulfanyl-3-phenethyl-quinazolin-4-one 2-ethylsulfanyl-3-phenethyl-quin…

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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)	4.15	11.21	-9.11	0	3	0	35	310.422	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 35431
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 = 35431 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=35431&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": "35431"        

    });
</script>

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