UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[[4-(2-aminoethyl)phenyl]methyl]quinolin-4-amine N-[[4-(2-aminoethyl)phenyl]methy…

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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) 2.41 6.84 -80.31 5 3 2 54 279.387 5 ↓
Hi High (pH 8-9.5) 2.41 6.41 -51.94 4 3 1 53 278.379 5 ↓

Analogs

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Popular Name: 4-[(3-aminophenyl)methylamino]quinoline-3-carbonitrile 4-[(3-aminophenyl)methylamino]qu…

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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) 2.22 5.49 -7.46 3 4 0 75 274.327 3 ↓
Lo Low (pH 4.5-6) 2.22 5.92 -34.06 4 4 1 76 275.335 3 ↓

Analogs

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Popular Name: N-[(3-aminophenyl)methyl]quinolin-4-amine N-[(3-aminophenyl)methyl]quinoli…

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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 5.89 -28.83 4 3 1 52 250.325 3 ↓
Hi High (pH 8-9.5) 2.48 5.45 -7.35 3 3 0 51 249.317 3 ↓

Analogs

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Popular Name: N-[(3-aminophenyl)methyl]-2-methyl-quinolin-4-amine N-[(3-aminophenyl)methyl]-2-meth…

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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) 2.92 6.45 -25.7 4 3 1 52 264.352 3 ↓

Analogs

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Popular Name: N-[(3-aminophenyl)methyl]-7-chloro-quinolin-4-amine N-[(3-aminophenyl)methyl]-7-chlo…

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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) 3.14 6.38 -31.45 4 3 1 52 284.77 3 ↓
Hi High (pH 8-9.5) 3.14 5.96 -6.79 3 3 0 51 283.762 3 ↓

Analogs

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Popular Name: N-[(3-nitrophenyl)methyl]quinolin-4-amine N-[(3-nitrophenyl)methyl]quinoli…

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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) 3.36 8.73 -38.18 2 5 1 72 280.307 4 ↓
Hi High (pH 8-9.5) 3.36 8.3 -12.77 1 5 0 71 279.299 4 ↓

Analogs

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Popular Name: BRD-K99123174-003-01-1 BRD-K99123174-003-01-1

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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 1.52 -8.34 0 4 0 42 389.282 6 ↓

Analogs

4226224
4226224
4226227
4226227

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Popular Name: BRD-K26658116-003-01-5 BRD-K26658116-003-01-5

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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) 4.03 10.33 -34.02 2 5 1 62 351.426 8 ↓
Mid Mid (pH 6-8) 4.03 9.92 -6.37 1 5 0 60 350.418 8 ↓

Analogs

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Popular Name: (2S)-2-phenyl-2-(4-quinolylamino)ethanol (2S)-2-phenyl-2-(4-quinolylamino…

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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) 2.98 5.57 -30.9 3 3 1 46 265.336 4 ↓
Hi High (pH 8-9.5) 2.98 5.14 -8.4 2 3 0 45 264.328 4 ↓

Analogs

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Popular Name: (2R)-2-phenyl-2-(4-quinolylamino)ethanol (2R)-2-phenyl-2-(4-quinolylamino…

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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) 2.98 5.58 -30.94 3 3 1 46 265.336 4 ↓
Hi High (pH 8-9.5) 2.98 5.14 -8.37 2 3 0 45 264.328 4 ↓

Analogs

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Popular Name: (2R)-2-[(2-methyl-4-quinolyl)amino]-2-phenyl-ethanol (2R)-2-[(2-methyl-4-quinolyl)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) 3.42 6.13 -27.54 3 3 1 46 279.363 4 ↓

Analogs

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Popular Name: (2S)-2-[(2-methyl-4-quinolyl)amino]-2-phenyl-ethanol (2S)-2-[(2-methyl-4-quinolyl)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) 3.42 6.14 -27.52 3 3 1 46 279.363 4 ↓

Analogs

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Popular Name: 2-[4-(benzylamino)-2-quinolyl]acetic 2-[4-(benzylamino)-2-quinolyl]ac…

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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) 3.31 9.2 -34.29 2 4 0 66 292.338 5 ↓

Analogs

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Popular Name: N-[(2-fluorophenyl)methyl]-8-methoxy-2-methyl-quinolin-4-amine N-[(2-fluorophenyl)methyl]-8-met…

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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) 3.99 8.04 -24.36 2 3 1 35 297.353 4 ↓

Analogs

41721582
41721582

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Popular Name: 8-methoxy-N-[(2-methoxyphenyl)methyl]-2-methyl-quinolin-4-amine 8-methoxy-N-[(2-methoxyphenyl)me…

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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) 3.89 7.35 -23.5 2 4 1 45 309.389 5 ↓

Analogs

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Popular Name: N-[(2-fluorophenyl)methyl]-6-methoxy-2-methyl-quinolin-4-amine N-[(2-fluorophenyl)methyl]-6-met…

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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) 4.02 7.91 -27.74 2 3 1 35 297.353 4 ↓

Analogs

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Popular Name: 4-[(2-chlorophenyl)methylamino]-2-methylsulfanyl-quinoline-3-carbonitrile 4-[(2-chlorophenyl)methylamino]-…

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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) 4.68 9.11 -8.9 1 3 0 49 339.851 4 ↓

Analogs

34476206
34476206

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Popular Name: 2-methylsulfanyl-4-(p-tolylmethylamino)quinoline-3-carbonitrile 2-methylsulfanyl-4-(p-tolylmethy…

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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 9.37 -7.93 1 3 0 49 319.433 4 ↓

Analogs

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Popular Name: 4-[(4-fluorophenyl)methylamino]-2-methylsulfanyl-quinoline-3-carbonitrile 4-[(4-fluorophenyl)methylamino]-…

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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) 4.22 8.76 -8.19 1 3 0 49 323.396 4 ↓

Analogs

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Popular Name: 4-[(4-methoxyphenyl)methylamino]-2-methylsulfanyl-quinoline-3-carbonitrile 4-[(4-methoxyphenyl)methylamino]…

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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) 4.11 7.99 -8.95 1 4 0 58 335.432 5 ↓

Analogs

41530937
41530937

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Popular Name: 2-methylsulfanyl-4-[[(1S)-1-phenylethyl]amino]quinoline-3-carbonitrile 2-methylsulfanyl-4-[[(1S)-1-phen…

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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) 4.61 9.88 -8.15 1 3 0 49 319.433 4 ↓

Analogs

41530934
41530934

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Popular Name: 2-methylsulfanyl-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile 2-methylsulfanyl-4-[[(1R)-1-phen…

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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) 4.61 10.06 -7.21 1 3 0 49 319.433 4 ↓

Analogs

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Popular Name: 4-[benzyl(methyl)amino]-2-methylsulfanyl-quinoline-3-carbonitrile 4-[benzyl(methyl)amino]-2-methyl…

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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) 4.30 11.37 -6.65 0 3 0 40 319.433 4 ↓

Analogs

41530949
41530949

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Popular Name: 4-[benzyl(ethyl)amino]-2-methylsulfanyl-quinoline-3-carbonitrile 4-[benzyl(ethyl)amino]-2-methyls…

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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) 4.67 11.96 -6.66 0 3 0 40 333.46 5 ↓

Analogs

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Popular Name: 4-[(4-methoxyphenyl)methyl-methyl-amino]-2-methylsulfanyl-quinoline-3-carbonitrile 4-[(4-methoxyphenyl)methyl-methy…

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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) 4.35 10.67 -7.67 0 4 0 49 349.459 5 ↓

Analogs

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Popular Name: 4-[(4-fluorophenyl)methyl-methyl-amino]-2-methylsulfanyl-quinoline-3-carbonitrile 4-[(4-fluorophenyl)methyl-methyl…

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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) 4.46 11.44 -7.14 0 3 0 40 337.423 4 ↓

Analogs

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Popular Name: 4-[(3,4-dimethoxyphenyl)methyl-methyl-amino]-2-methylsulfanyl-quinoline-3-carbonitrile 4-[(3,4-dimethoxyphenyl)methyl-m…

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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 10.57 -9.35 0 5 0 58 379.485 6 ↓

Analogs

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Popular Name: 4-[(4-chlorophenyl)methyl-methyl-amino]-2-methylsulfanyl-quinoline-3-carbonitrile 4-[(4-chlorophenyl)methyl-methyl…

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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) 4.97 11.89 -6.61 0 3 0 40 353.878 4 ↓

Analogs

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Popular Name: 4-[(2-fluorophenyl)methyl-methyl-amino]-2-methylsulfanyl-quinoline-3-carbonitrile 4-[(2-fluorophenyl)methyl-methyl…

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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 11.1 -9.01 0 3 0 40 337.423 4 ↓

Analogs

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Popular Name: 4-[(3-fluorophenyl)methyl-methyl-amino]-2-methylsulfanyl-quinoline-3-carbonitrile 4-[(3-fluorophenyl)methyl-methyl…

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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) 4.44 11.44 -7.99 0 3 0 40 337.423 4 ↓

Analogs

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Popular Name: 2-methylsulfanyl-4-(o-tolylmethylamino)quinoline-3-carbonitrile 2-methylsulfanyl-4-(o-tolylmethy…

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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) 4.45 9.4 -7.91 1 3 0 49 319.433 4 ↓

Analogs

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Popular Name: 2-methylsulfanyl-4-(m-tolylmethylamino)quinoline-3-carbonitrile 2-methylsulfanyl-4-(m-tolylmethy…

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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 9.36 -7.94 1 3 0 49 319.433 4 ↓

Analogs

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Popular Name: 4-[(4-chlorophenyl)methylamino]-2-methylsulfanyl-quinoline-3-carbonitrile 4-[(4-chlorophenyl)methylamino]-…

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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 9.21 -7.81 1 3 0 49 339.851 4 ↓

Analogs

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Popular Name: 4-[(3-chlorophenyl)methylamino]-2-methylsulfanyl-quinoline-3-carbonitrile 4-[(3-chlorophenyl)methylamino]-…

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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) 4.71 9.2 -8.34 1 3 0 49 339.851 4 ↓

Analogs

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Popular Name: 4-[(2-fluorophenyl)methylamino]-2-methylsulfanyl-quinoline-3-carbonitrile 4-[(2-fluorophenyl)methylamino]-…

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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 8.71 -9.75 1 3 0 49 323.396 4 ↓

Analogs

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Popular Name: 4-[(3-fluorophenyl)methylamino]-2-methylsulfanyl-quinoline-3-carbonitrile 4-[(3-fluorophenyl)methylamino]-…

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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 8.76 -8.93 1 3 0 49 323.396 4 ↓

Analogs

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Popular Name: 4-[(2-methoxyphenyl)methylamino]-2-methylsulfanyl-quinoline-3-carbonitrile 4-[(2-methoxyphenyl)methylamino]…

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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) 4.06 8.03 -9.84 1 4 0 58 335.432 5 ↓

Analogs

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Popular Name: 4-[(3-methoxyphenyl)methylamino]-2-methylsulfanyl-quinoline-3-carbonitrile 4-[(3-methoxyphenyl)methylamino]…

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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) 4.08 7.99 -9.25 1 4 0 58 335.432 5 ↓

Analogs

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Popular Name: 4-[(3,4-dimethoxyphenyl)methylamino]-2-methylsulfanyl-quinoline-3-carbonitrile 4-[(3,4-dimethoxyphenyl)methylam…

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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) 3.70 7.89 -10.98 1 5 0 67 365.458 6 ↓

Analogs

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Popular Name: 4-[(4-ethoxyphenyl)methylamino]-2-methylsulfanyl-quinoline-3-carbonitrile 4-[(4-ethoxyphenyl)methylamino]-…

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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 8.92 -8.74 1 4 0 58 349.459 6 ↓

Analogs

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Popular Name: 4-[benzyl(2-hydroxyethyl)amino]-2-methylsulfanyl-quinoline-3-carbonitrile 4-[benzyl(2-hydroxyethyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.67 8.83 -8.42 1 4 0 60 349.459 6 ↓

Analogs

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Popular Name: N-[(3-methoxyphenyl)methyl]-2-methyl-quinolin-4-amine N-[(3-methoxyphenyl)methyl]-2-me…

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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) 3.90 7.88 -26.91 2 3 1 35 279.363 4 ↓

Analogs

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Popular Name: N-[(1S)-1-(4-fluorophenyl)ethyl]quinolin-4-amine N-[(1S)-1-(4-fluorophenyl)ethyl]…

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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) 4.15 8.83 -32.17 2 2 1 26 267.327 3 ↓
Hi High (pH 8-9.5) 4.15 8.4 -8.25 1 2 0 25 266.319 3 ↓

Analogs

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Popular Name: N-[(1R)-1-(4-fluorophenyl)ethyl]quinolin-4-amine N-[(1R)-1-(4-fluorophenyl)ethyl]…

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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) 4.15 8.83 -32.14 2 2 1 26 267.327 3 ↓
Hi High (pH 8-9.5) 4.15 8.4 -8.24 1 2 0 25 266.319 3 ↓

Analogs

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Popular Name: N-[(1S)-1-(2-chlorophenyl)ethyl]quinolin-4-amine N-[(1S)-1-(2-chlorophenyl)ethyl]…

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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 9.22 -28.16 2 2 1 26 283.782 3 ↓
Hi High (pH 8-9.5) 4.62 8.79 -7.53 1 2 0 25 282.774 3 ↓

Analogs

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Popular Name: N-[(1R)-1-(2-chlorophenyl)ethyl]quinolin-4-amine N-[(1R)-1-(2-chlorophenyl)ethyl]…

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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 9.21 -28.21 2 2 1 26 283.782 3 ↓
Hi High (pH 8-9.5) 4.62 8.77 -7.46 1 2 0 25 282.774 3 ↓

Analogs

21008734
21008734
21008735
21008735

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Popular Name: N-[(1S)-1-(4-chlorophenyl)ethyl]quinolin-4-amine N-[(1S)-1-(4-chlorophenyl)ethyl]…

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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) 4.67 9.28 -31.27 2 2 1 26 283.782 3 ↓
Hi High (pH 8-9.5) 4.67 8.85 -7.61 1 2 0 25 282.774 3 ↓

Analogs

21008734
21008734
21008735
21008735

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(4-chlorophenyl)ethyl]quinolin-4-amine N-[(1R)-1-(4-chlorophenyl)ethyl]…

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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) 4.67 9.28 -31.32 2 2 1 26 283.782 3 ↓
Hi High (pH 8-9.5) 4.67 8.85 -7.62 1 2 0 25 282.774 3 ↓

Analogs

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Popular Name: N-[(1R)-1-(o-tolyl)ethyl]quinolin-4-amine N-[(1R)-1-(o-tolyl)ethyl]quinoli…

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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) 4.39 9.26 -29.44 2 2 1 26 263.364 3 ↓
Hi High (pH 8-9.5) 4.39 8.83 -7.2 1 2 0 25 262.356 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(o-tolyl)ethyl]quinolin-4-amine N-[(1S)-1-(o-tolyl)ethyl]quinoli…

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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) 4.39 9.32 -29.42 2 2 1 26 263.364 3 ↓
Hi High (pH 8-9.5) 4.39 8.89 -7.19 1 2 0 25 262.356 3 ↓

Parameters Provided:

ring.id = 32936
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 = 32936 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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