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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

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Popular Name: 3-chloro-5-[methyl(phenethyl)amino]isothiazole-4-carbonitrile 3-chloro-5-[methyl(phenethyl)ami…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.58 7.88 -7.25 0 3 0 40 277.78 4 ↓

Analogs

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Popular Name: 3-chloro-5-[[(2S)-2-(3-fluorophenyl)-2-hydroxy-ethyl]amino]isothiazole-4-carbonitrile 3-chloro-5-[[(2S)-2-(3-fluorophe…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.48 3.27 -10.5 2 4 0 69 297.742 4 ↓

Analogs

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Popular Name: 3-chloro-5-[[(2R)-2-(3-fluorophenyl)-2-hydroxy-ethyl]amino]isothiazole-4-carbonitrile 3-chloro-5-[[(2R)-2-(3-fluorophe…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.48 3.36 -10.58 2 4 0 69 297.742 4 ↓

Analogs

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Popular Name: 3-chloro-5-[2-(3,5-dichlorophenyl)ethylamino]isothiazole-4-carbonitrile 3-chloro-5-[2-(3,5-dichloropheny…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.62 7.4 -8.78 1 3 0 49 332.643 4 ↓

Analogs

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Popular Name: 3-chloro-5-[[(2R)-2-phenylbutyl]amino]isothiazole-4-carbonitrile 3-chloro-5-[[(2R)-2-phenylbutyl]…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.48 7.6 -7.04 1 3 0 49 291.807 5 ↓

Analogs

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Popular Name: 3-chloro-5-[[(2S)-2-phenylbutyl]amino]isothiazole-4-carbonitrile 3-chloro-5-[[(2S)-2-phenylbutyl]…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.48 7.6 -7.02 1 3 0 49 291.807 5 ↓

Analogs

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Popular Name: 3-chloro-5-[[(1S)-2-(3-chlorophenyl)-1-methyl-ethyl]amino]isothiazole-4-carbonitrile 3-chloro-5-[[(1S)-2-(3-chlorophe…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.32 7.76 -8.37 1 3 0 49 312.225 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-5-[[(1R)-2-(3-chlorophenyl)-1-methyl-ethyl]amino]isothiazole-4-carbonitrile 3-chloro-5-[[(1R)-2-(3-chlorophe…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.32 7.76 -10.14 1 3 0 49 312.225 4 ↓

Analogs

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Popular Name: 3-chloro-5-[2-(2-chlorophenyl)ethylamino]isothiazole-4-carbonitrile 3-chloro-5-[2-(2-chlorophenyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.96 6.8 -7.38 1 3 0 49 298.198 4 ↓

Parameters Provided:

ring.id = 86601
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 = 86601 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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