UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N2-ethyl-N2-(m-tolyl)quinoline-2,6-diamine N2-ethyl-N2-(m-tolyl)quinoline-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.94 9.28 -8.7 2 3 0 42 277.371 3 ↓
Mid Mid (pH 6-8) 3.94 8.94 -23.75 3 3 1 43 278.379 3 ↓

Analogs

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Popular Name: N-(2-quinolyl)benzene-1,4-diamine N-(2-quinolyl)benzene-1,4-diamine

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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) 3.35 6.68 -8.83 3 3 0 51 235.29 2 ↓

Analogs

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Popular Name: N-(2-quinolyl)benzene-1,3-diamine N-(2-quinolyl)benzene-1,3-diamine

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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) 3.33 5.83 -8.66 3 3 0 51 235.29 2 ↓
Lo Low (pH 4.5-6) 3.33 6.27 -28.16 4 3 1 52 236.298 2 ↓

Analogs

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Popular Name: 2-[(6-amino-2-quinolyl)amino]-6-fluoro-benzonitrile 2-[(6-amino-2-quinolyl)amino]-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) 3.15 7.32 -9.13 3 4 0 75 278.29 2 ↓
Lo Low (pH 4.5-6) 3.15 6.81 -33.45 4 4 1 76 279.298 2 ↓

Analogs

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Popular Name: N-phenyl-N-(2-quinolyl)acetamide N-phenyl-N-(2-quinolyl)acetamide

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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) 3.44 8.71 -10.61 0 3 0 33 262.312 2 ↓
Mid Mid (pH 6-8) 3.44 9.74 -32.22 1 3 1 34 263.32 2 ↓

Analogs

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Popular Name: N-[3-(2-aminoethoxy)phenyl]quinolin-2-amine N-[3-(2-aminoethoxy)phenyl]quino…

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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) 3.11 6.51 -48.15 4 4 1 62 280.351 5 ↓
Hi High (pH 8-9.5) 3.11 6.07 -10 3 4 0 60 279.343 5 ↓
Lo Low (pH 4.5-6) 3.11 6.14 -80.35 5 4 2 63 281.359 5 ↓

Analogs

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Popular Name: 3-fluoro-4-(2-quinolylamino)benzoic 3-fluoro-4-(2-quinolylamino)benzoic

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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) 4.28 9.53 -51.91 1 4 -1 65 281.266 3 ↓
Lo Low (pH 4.5-6) 4.28 9.12 -54.16 2 4 0 66 282.274 3 ↓

Analogs

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Popular Name: 2-(5-bromo-2-chloro-anilino)quinoline-3-carbonitrile 2-(5-bromo-2-chloro-anilino)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.37 10.62 -7.06 1 3 0 49 358.626 2 ↓

Analogs

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Popular Name: 2-(4-fluoro-3-methyl-anilino)quinoline-3-carbonitrile 2-(4-fluoro-3-methyl-anilino)qui…

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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) 4.50 9.91 -7.49 1 3 0 49 277.302 2 ↓

Analogs

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Popular Name: 2-(3-fluoro-N-methyl-anilino)quinoline-3-carbonitrile 2-(3-fluoro-N-methyl-anilino)qui…

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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) 3.91 9.81 -9.37 0 3 0 40 277.302 2 ↓

Analogs

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Popular Name: 2-(2-fluoro-N-methyl-anilino)quinoline-3-carbonitrile 2-(2-fluoro-N-methyl-anilino)qui…

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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) 3.88 9.95 -8.46 0 3 0 40 277.302 2 ↓

Analogs

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Popular Name: 2-(N,4-dimethylanilino)quinoline-3-carbonitrile 2-(N,4-dimethylanilino)quinoline…

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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) 4.21 10.43 -9.67 0 3 0 40 273.339 2 ↓

Analogs

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Popular Name: 2-(N,3-dimethylanilino)quinoline-3-carbonitrile 2-(N,3-dimethylanilino)quinoline…

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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) 4.19 10.42 -9.74 0 3 0 40 273.339 2 ↓

Analogs

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Popular Name: 2-(N,2-dimethylanilino)quinoline-3-carbonitrile 2-(N,2-dimethylanilino)quinoline…

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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) 4.17 10.7 -6.64 0 3 0 40 273.339 2 ↓

Analogs

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Popular Name: 2-(4-fluoro-N-methyl-anilino)quinoline-3-carbonitrile 2-(4-fluoro-N-methyl-anilino)qui…

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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) 3.93 9.82 -9.28 0 3 0 40 277.302 2 ↓

Analogs

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Popular Name: 2-(3-fluoro-2-methyl-anilino)quinoline-3-carbonitrile 2-(3-fluoro-2-methyl-anilino)qui…

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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) 4.47 10.22 -7.61 1 3 0 49 277.302 2 ↓

Analogs

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Popular Name: 2-(N-methylanilino)quinoline-3-carboxamidine 2-(N-methylanilino)quinoline-3-c…

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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) 2.40 6.97 -35.54 4 4 1 68 277.351 3 ↓
Mid Mid (pH 6-8) 2.40 7.84 -10.37 3 4 0 66 276.343 3 ↓

Analogs

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Popular Name: 2-(2,4-dibromoanilino)quinoline-3-carbonitrile 2-(2,4-dibromoanilino)quinoline-…

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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) 5.50 10.64 -6.48 1 3 0 49 403.077 2 ↓

Analogs

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Popular Name: 2-(4-chloro-2-fluoro-anilino)quinoline-3-carbonitrile 2-(4-chloro-2-fluoro-anilino)qui…

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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) 4.73 9.93 -7.02 1 3 0 49 297.72 2 ↓

Analogs

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Popular Name: 2-(4-chloro-3-fluoro-anilino)quinoline-3-carbonitrile 2-(4-chloro-3-fluoro-anilino)qui…

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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) 4.73 9.77 -7.23 1 3 0 49 297.72 2 ↓

Analogs

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Popular Name: 2-(2,5-dibromoanilino)quinoline-3-carbonitrile 2-(2,5-dibromoanilino)quinoline-…

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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) 5.50 10.65 -6.93 1 3 0 49 403.077 2 ↓

Analogs

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Popular Name: 2-(2,3-difluoroanilino)quinoline-3-carbonitrile 2-(2,3-difluoroanilino)quinoline…

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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) 4.19 9.47 -9.66 1 3 0 49 281.265 2 ↓

Analogs

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Popular Name: 2-(5-bromo-2-methyl-anilino)quinoline-3-carbonitrile 2-(5-bromo-2-methyl-anilino)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.14 10.73 -7.68 1 3 0 49 338.208 2 ↓

Analogs

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Popular Name: N-[2-(trifluoromethyl)phenyl]quinolin-2-amine N-[2-(trifluoromethyl)phenyl]qui…

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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) 5.12 10.17 -7.03 1 2 0 25 288.272 3 ↓
Lo Low (pH 4.5-6) 5.12 9.66 -26.31 2 2 1 26 289.28 3 ↓

Analogs

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Popular Name: 2-(5-bromo-2-fluoro-anilino)quinoline-3-carbonitrile 2-(5-bromo-2-fluoro-anilino)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.86 10.04 -7.48 1 3 0 49 342.171 2 ↓

Analogs

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Popular Name: 2-(5-chloro-2-fluoro-anilino)quinoline-3-carbonitrile 2-(5-chloro-2-fluoro-anilino)qui…

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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) 4.73 9.93 -7.57 1 3 0 49 297.72 2 ↓

Analogs

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Popular Name: N1,N1-dimethyl-N4-(2-quinolyl)benzene-1,4-diamine N1,N1-dimethyl-N4-(2-quinolyl)be…

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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) 4.38 9.21 -9.08 1 3 0 28 263.344 3 ↓
Lo Low (pH 4.5-6) 4.38 8.86 -24.87 2 3 1 29 264.352 3 ↓
Lo Low (pH 4.5-6) 4.38 9.97 -61.71 2 3 0 29 264.352 3 ↓

Analogs

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Popular Name: 2-(4-bromo-2-chloro-anilino)quinoline-3-carbonitrile 2-(4-bromo-2-chloro-anilino)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.37 10.61 -6.55 1 3 0 49 358.626 2 ↓

Analogs

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Popular Name: 2-(2-chloro-4-fluoro-anilino)quinoline-3-carbonitrile 2-(2-chloro-4-fluoro-anilino)qui…

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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) 4.73 9.96 -6.8 1 3 0 49 297.72 2 ↓

Analogs

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Popular Name: 2-(2-iodoanilino)quinoline-3-carbonitrile 2-(2-iodoanilino)quinoline-3-car…

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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) 4.99 10.51 -7.65 1 3 0 49 371.181 2 ↓

Analogs

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Popular Name: 2-(4-iodoanilino)quinoline-3-carbonitrile 2-(4-iodoanilino)quinoline-3-car…

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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) 5.04 10.31 -6.68 1 3 0 49 371.181 2 ↓

Analogs

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Popular Name: 2-(2,6-difluoroanilino)quinoline-3-carbonitrile 2-(2,6-difluoroanilino)quinoline…

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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) 4.19 9.1 -10.87 1 3 0 49 281.265 2 ↓

Analogs

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Popular Name: 2-(3-chloro-2-fluoro-anilino)quinoline-3-carbonitrile 2-(3-chloro-2-fluoro-anilino)qui…

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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 9.91 -8.77 1 3 0 49 297.72 2 ↓

Analogs

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Popular Name: 2-(2-fluoro-5-methyl-anilino)quinoline-3-carbonitrile 2-(2-fluoro-5-methyl-anilino)qui…

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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) 4.50 10.06 -8.62 1 3 0 49 277.302 2 ↓

Analogs

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Popular Name: 2-(2-chloro-4-methyl-anilino)quinoline-3-carbonitrile 2-(2-chloro-4-methyl-anilino)qui…

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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) 5.01 10.65 -7.7 1 3 0 49 293.757 2 ↓

Analogs

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Popular Name: 2-(2-bromo-4-fluoro-anilino)quinoline-3-carbonitrile 2-(2-bromo-4-fluoro-anilino)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.86 10.19 -6.85 1 3 0 49 342.171 2 ↓

Analogs

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Popular Name: 2-(2-fluoro-4-methyl-anilino)quinoline-3-carbonitrile 2-(2-fluoro-4-methyl-anilino)qui…

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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) 4.50 10.18 -8.37 1 3 0 49 277.302 2 ↓

Analogs

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Popular Name: 2-(2,3-dichloroanilino)quinoline-3-carbonitrile 2-(2,3-dichloroanilino)quinoline…

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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) 5.22 10.36 -8 1 3 0 49 314.175 2 ↓

Analogs

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Popular Name: 2-(4-chloro-2-methyl-anilino)quinoline-3-carbonitrile 2-(4-chloro-2-methyl-anilino)qui…

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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) 5.01 10.61 -6.89 1 3 0 49 293.757 2 ↓

Analogs

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Popular Name: 2-(5-chloro-2-methyl-anilino)quinoline-3-carbonitrile 2-(5-chloro-2-methyl-anilino)qui…

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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) 5.01 10.62 -7.71 1 3 0 49 293.757 2 ↓

Analogs

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Popular Name: 2-(2-methylanilino)quinoline-3-carbonitrile 2-(2-methylanilino)quinoline-3-c…

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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) 4.36 10.1 -7.61 1 3 0 49 259.312 2 ↓

Analogs

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Popular Name: 2-(3,4-dimethylanilino)quinoline-3-carbonitrile 2-(3,4-dimethylanilino)quinoline…

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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) 4.78 10.43 -7.76 1 3 0 49 273.339 2 ↓

Analogs

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Popular Name: 2-(4-methylanilino)quinoline-3-carbonitrile 2-(4-methylanilino)quinoline-3-c…

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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) 4.41 9.97 -7.52 1 3 0 49 259.312 2 ↓

Analogs

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Popular Name: 2-(2,3-dimethylanilino)quinoline-3-carbonitrile 2-(2,3-dimethylanilino)quinoline…

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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) 4.76 10.77 -7.75 1 3 0 49 273.339 2 ↓

Analogs

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Popular Name: 2-(N-ethylanilino)quinoline-3-carbonitrile 2-(N-ethylanilino)quinoline-3-ca…

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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) 4.14 10.61 -9.13 0 3 0 40 273.339 3 ↓

Analogs

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Popular Name: 2-(3-ethylanilino)quinoline-3-carbonitrile 2-(3-ethylanilino)quinoline-3-ca…

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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) 4.85 10.72 -7.54 1 3 0 49 273.339 3 ↓

Analogs

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Popular Name: 2-(2,6-dimethylanilino)quinoline-3-carbonitrile 2-(2,6-dimethylanilino)quinoline…

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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) 4.76 10.56 -7.1 1 3 0 49 273.339 2 ↓

Analogs

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Popular Name: 2-(3,5-difluoroanilino)quinoline-3-carbonitrile 2-(3,5-difluoroanilino)quinoline…

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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) 4.21 9.34 -6.98 1 3 0 49 281.265 2 ↓

Analogs

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Popular Name: 2-(4-fluoro-2-methyl-anilino)quinoline-3-carbonitrile 2-(4-fluoro-2-methyl-anilino)qui…

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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) 4.50 10.17 -7.29 1 3 0 49 277.302 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-ethylanilino)quinoline-3-carbonitrile 2-(2-ethylanilino)quinoline-3-ca…

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Activity (Go SEA)

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) 4.83 10.89 -7.37 1 3 0 49 273.339 3 ↓

Parameters Provided:

ring.id = 10600
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 = 10600 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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