ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

20889505

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-fluorophenyl)-N-(2-methoxyethyl)isothiazolo[5,4-e]pyrimidin-7-amine 3-(4-fluorophenyl)-N-(2-methoxye…

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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)	2.57	6.16	-6.73	1	5	0	60	304.35	5	↓ MOL2 SDF SMILES Flexibase

1379877

Analogs

39981494

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-fluorophenyl)-7-[4-(4-methoxyphenyl)piperazino]isothiazolo[4,5-d]pyrimidine 3-(4-fluorophenyl)-7-[4-(4-metho…

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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)	4.47	8.87	-7.37	0	6	0	54	421.501	4	↓ MOL2 SDF SMILES Flexibase

1379880

Analogs

4894906
4894913
4894934

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-fluorophenyl)-7-(4-phenylpiperazino)isothiazolo[4,5-d]pyrimidine 3-(4-fluorophenyl)-7-(4-phenylpi…

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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)	4.42	-3.87	-5.95	0	5	0	45	391.475	3	↓ MOL2 SDF SMILES Flexibase

1379881

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-fluorophenyl)-7-[4-(2-fluorophenyl)piperazino]isothiazolo[4,5-d]pyrimidine 3-(4-fluorophenyl)-7-[4-(2-fluor…

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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	-3.36	-6.82	0	5	0	45	409.465	3	↓ MOL2 SDF SMILES Flexibase

1379882

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-fluorophenyl)-7-[4-(4-fluorophenyl)piperazino]isothiazolo[4,5-d]pyrimidine 3-(4-fluorophenyl)-7-[4-(4-fluor…

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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)	4.58	-3.13	-6.77	0	5	0	45	409.465	3	↓ MOL2 SDF SMILES Flexibase

1379884

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-(4-fluorophenyl)isothiazolo[4,5-d]pyrimidin-7-yl]isonipecotamide 1-[3-(4-fluorophenyl)isothiazolo…

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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)	2.33	-4.84	-11.59	2	6	0	85	357.414	3	↓ MOL2 SDF SMILES Flexibase

1379885

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Piperazine, 1-acetyl-4-[3-(4-fluorophenyl)isothiazolo[4,5-d]pyrimidin-7-yl]- (9CI) Piperazine, 1-acetyl-4-[3-(4-flu…

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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)	2.08	-2.53	-10.99	0	6	0	62	357.414	2	↓ MOL2 SDF SMILES Flexibase

1379886

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[3-(4-fluorophenyl)isothiazolo[4,5-d]pyrimidin-7-yl]piperazino]-phenyl-methanone [4-[3-(4-fluorophenyl)isothiazol…

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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)	3.28	10.33	-10.78	0	6	0	62	419.485	3	↓ MOL2 SDF SMILES Flexibase

1379887

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[3-(4-fluorophenyl)isothiazolo[4,5-d]pyrimidin-7-yl]piperazino]-(p-tolyl)methanone [4-[3-(4-fluorophenyl)isothiazol…

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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)	3.73	11	-10.57	0	6	0	62	433.512	3	↓ MOL2 SDF SMILES Flexibase

1379888

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[3-(4-fluorophenyl)isothiazolo[4,5-d]pyrimidin-7-yl]piperazino]-(3-methoxyphenyl)methanone [4-[3-(4-fluorophenyl)isothiazol…

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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)	3.31	9.55	-13.59	0	7	0	71	449.511	4	↓ MOL2 SDF SMILES Flexibase

1379889

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-fluorophenyl)-[4-[3-(4-fluorophenyl)isothiazolo[4,5-d]pyrimidin-7-yl]piperazino]methanone (2-fluorophenyl)-[4-[3-(4-fluoro…

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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)	3.40	10.35	-14.56	0	6	0	62	437.475	3	↓ MOL2 SDF SMILES Flexibase

1379890

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-fluorophenyl)-[4-[3-(4-fluorophenyl)isothiazolo[4,5-d]pyrimidin-7-yl]piperazino]methanone (4-fluorophenyl)-[4-[3-(4-fluoro…

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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)	3.44	10.32	-10.63	0	6	0	62	437.475	3	↓ MOL2 SDF SMILES Flexibase

1379891

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)-[4-[3-(4-fluorophenyl)isothiazolo[4,5-d]pyrimidin-7-yl]piperazino]methanone (4-chlorophenyl)-[4-[3-(4-fluoro…

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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)	3.96	10.77	-10.19	0	6	0	62	453.93	3	↓ MOL2 SDF SMILES Flexibase

1379892

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Piperazine, 1-[3-(4-fluorophenyl)isothiazolo[4,5-d]pyrimidin-7-yl]-4-(1-oxobutyl)- (9CI) Piperazine, 1-[3-(4-fluorophenyl…

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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)	3.48	9.17	-10.76	0	6	0	62	385.468	4	↓ MOL2 SDF SMILES Flexibase

1379893

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[3-(4-fluorophenyl)isothiazolo[4,5-d]pyrimidin-7-yl]-N-methyl-piperazine-1-carbothioamide 4-[3-(4-fluorophenyl)isothiazolo…

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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)	2.91	-5.08	-14.59	1	6	0	57	388.497	4	↓ MOL2 SDF SMILES Flexibase

1379894

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclohexyl-[4-[3-(4-fluorophenyl)isothiazolo[4,5-d]pyrimidin-7-yl]piperazino]methanone cyclohexyl-[4-[3-(4-fluorophenyl…

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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)	4.33	10.76	-10.18	0	6	0	62	425.533	3	↓ MOL2 SDF SMILES Flexibase

1379895

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[3-(4-fluorophenyl)isothiazolo[4,5-d]pyrimidin-7-yl]piperazino]-2-phenyl-ethanone 1-[4-[3-(4-fluorophenyl)isothiaz…

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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)	3.84	11.34	-12.29	0	6	0	62	433.512	4	↓ MOL2 SDF SMILES Flexibase

1379896

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[3-(4-fluorophenyl)isothiazolo[4,5-d]pyrimidin-7-yl]piperazino]-(o-tolyl)methanone [4-[3-(4-fluorophenyl)isothiazol…

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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)	3.68	10.95	-10.23	0	6	0	62	433.512	3	↓ MOL2 SDF SMILES Flexibase

1379897

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[3-(4-fluorophenyl)isothiazolo[4,5-d]pyrimidin-7-yl]piperazino]-(m-tolyl)methanone [4-[3-(4-fluorophenyl)isothiazol…

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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	10.97	-11.05	0	6	0	62	433.512	3	↓ MOL2 SDF SMILES Flexibase

15936126

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[3-(4-chlorophenyl)isothiazolo[5,4-e]pyrimidin-7-yl]piperazin-1-yl]-(2-furyl)methanone [4-[3-(4-chlorophenyl)isothiazol…

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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)	3.52	10.01	-10.63	0	7	0	75	425.901	3	↓ MOL2 SDF SMILES Flexibase

67172732

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-ethyl-3-(2-pyridyl)-6H-isothiazolo[4,5-d]pyrimidin-7-one 5-ethyl-3-(2-pyridyl)-6H-isothia…

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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)	1.86	1.8	-48.34	0	5	-1	75	257.298	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	4.2	-12.38	1	5	0	72	258.306	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.40	4.6	-36.21	2	5	1	73	259.314	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 75773
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 = 75773 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=75773&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": "75773"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results