UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-(2-chlorophenyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile 4-(2-chlorophenyl)-2-oxo-5,6,7,8…

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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) 3.82 7.98 -16.19 1 3 0 57 284.746 1 ↓
Hi High (pH 8-9.5) 4.27 6.15 -50.23 0 3 -1 60 283.738 1 ↓

Analogs

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Popular Name: 4-(3-chlorophenyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile 4-(3-chlorophenyl)-2-oxo-5,6,7,8…

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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) 3.84 8.02 -13.9 1 3 0 57 284.746 1 ↓
Hi High (pH 8-9.5) 4.30 6.1 -46.9 0 3 -1 60 283.738 1 ↓

Analogs

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Popular Name: 4-(4-chlorophenyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile 4-(4-chlorophenyl)-2-oxo-5,6,7,8…

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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) 3.86 8.02 -14.64 1 3 0 57 284.746 1 ↓
Hi High (pH 8-9.5) 4.32 6.11 -46.77 0 3 -1 60 283.738 1 ↓

Analogs

41536881
41536881
39259382
39259382
41377335
41377335

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Popular Name: 4-(4-isopropylphenyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile 4-(4-isopropylphenyl)-2-oxo-5,6,…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.70 9.42 -14.65 1 3 0 57 292.382 2 ↓
Hi High (pH 8-9.5) 5.16 7.51 -49.71 0 3 -1 60 291.374 2 ↓

Analogs

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Popular Name: 4-(4-dimethylaminophenyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile 4-(4-dimethylaminophenyl)-2-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.29 7.92 -15.84 1 4 0 60 293.37 2 ↓
Hi High (pH 8-9.5) 3.75 6.04 -51.48 0 4 -1 63 292.362 2 ↓

Analogs

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Popular Name: 4-(3-ethoxyphenyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile 4-(3-ethoxyphenyl)-2-oxo-5,6,7,8…

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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) 3.59 7.71 -17.55 1 4 0 66 294.354 3 ↓
Hi High (pH 8-9.5) 4.05 5.78 -53.11 0 4 -1 69 293.346 3 ↓

Analogs

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Popular Name: 4-(4-ethoxyphenyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile 4-(4-ethoxyphenyl)-2-oxo-5,6,7,8…

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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) 3.62 7.74 -15.45 1 4 0 66 294.354 3 ↓
Hi High (pH 8-9.5) 4.08 5.83 -49.11 0 4 -1 69 293.346 3 ↓

Analogs

41482366
41482366
39259382
39259382
41377335
41377335

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Popular Name: 4-(4-tert-butylphenyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile 4-(4-tert-butylphenyl)-2-oxo-5,6…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.89 9.82 -14.71 1 3 0 57 306.409 2 ↓
Hi High (pH 8-9.5) 5.35 7.91 -49.67 0 3 -1 60 305.401 2 ↓

Analogs

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Popular Name: 4-(3,4-dimethoxyphenyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile 4-(3,4-dimethoxyphenyl)-2-oxo-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.83 6.71 -18.79 1 5 0 75 310.353 3 ↓
Hi High (pH 8-9.5) 3.29 4.78 -51.56 0 5 -1 78 309.345 3 ↓

Analogs

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Popular Name: 4-(2,5-dimethoxyphenyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile 4-(2,5-dimethoxyphenyl)-2-oxo-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.23 6.21 -17.43 1 5 0 75 310.353 3 ↓
Hi High (pH 8-9.5) 3.68 4.34 -54.76 0 5 -1 78 309.345 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2,4-dimethoxyphenyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile 4-(2,4-dimethoxyphenyl)-2-oxo-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.23 6.24 -18 1 5 0 75 310.353 3 ↓
Hi High (pH 8-9.5) 3.68 4.37 -52.95 0 5 -1 78 309.345 3 ↓

Parameters Provided:

ring.id = 530679
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 = 530679 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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