UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-chloro-2-(3-pyridylamino)benzenecarbothioamide 5-chloro-2-(3-pyridylamino)benze…

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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) 3.26 5.03 -10.6 3 3 0 51 263.753 3 ↓
Lo Low (pH 4.5-6) 3.26 5.49 -31.07 4 3 1 52 264.761 3 ↓

Analogs

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Popular Name: 5-chloro-2-[(6-methoxy-3-pyridyl)amino]benzenecarbothioamide 5-chloro-2-[(6-methoxy-3-pyridyl…

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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) 3.66 3.5 -11.29 3 4 0 60 293.779 4 ↓

Analogs

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Popular Name: 5-chloro-2-(3-pyridylamino)benzonitrile 5-chloro-2-(3-pyridylamino)benzo…

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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) 3.22 5.97 -6.3 1 3 0 49 229.67 2 ↓
Lo Low (pH 4.5-6) 3.22 6.42 -40.09 2 3 1 50 230.678 2 ↓

Analogs

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Popular Name: 5-chloro-2-[(6-methoxy-3-pyridyl)amino]benzonitrile 5-chloro-2-[(6-methoxy-3-pyridyl…

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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 4.42 -6.4 1 4 0 58 259.696 3 ↓

Analogs

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Popular Name: 2-chloro-6-(3-pyridylamino)benzenecarbothioamide 2-chloro-6-(3-pyridylamino)benze…

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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) 3.24 4.73 -10.98 3 3 0 51 263.753 3 ↓
Lo Low (pH 4.5-6) 3.24 5.27 -42.92 4 3 1 52 264.761 3 ↓

Analogs

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Popular Name: 2-chloro-6-[(6-methoxy-3-pyridyl)amino]benzenecarbothioamide 2-chloro-6-[(6-methoxy-3-pyridyl…

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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) 3.64 3.33 -11.68 3 4 0 60 293.779 4 ↓

Analogs

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Popular Name: 2-chloro-6-(3-pyridylamino)benzonitrile 2-chloro-6-(3-pyridylamino)benzo…

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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) 3.19 5.84 -8.2 1 3 0 49 229.67 2 ↓
Lo Low (pH 4.5-6) 3.19 6.3 -41.71 2 3 1 50 230.678 2 ↓

Analogs

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Popular Name: 2-[(6-amino-3-pyridyl)amino]-6-fluoro-benzonitrile 2-[(6-amino-3-pyridyl)amino]-6-f…

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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) 2.51 4.68 -39.79 4 4 1 76 229.238 2 ↓
Mid Mid (pH 6-8) 2.51 4.2 -9.08 3 4 0 75 228.23 2 ↓

Analogs

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Popular Name: N5-[2-fluoro-5-(trifluoromethyl)phenyl]pyridine-2,5-diamine N5-[2-fluoro-5-(trifluoromethyl)…

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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 5.37 -32.65 4 3 1 52 272.225 3 ↓
Mid Mid (pH 6-8) 3.67 4.89 -5.03 3 3 0 51 271.217 3 ↓

Analogs

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Popular Name: 4-chloro-2-(3-pyridylamino)benzenecarbothioamide 4-chloro-2-(3-pyridylamino)benze…

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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) 3.26 5.03 -12.05 3 3 0 51 263.753 3 ↓
Lo Low (pH 4.5-6) 3.26 5.49 -31.54 4 3 1 52 264.761 3 ↓

Analogs

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Popular Name: 4-chloro-2-[(6-methoxy-3-pyridyl)amino]benzenecarbothioamide 4-chloro-2-[(6-methoxy-3-pyridyl…

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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) 3.66 3.5 -12.57 3 4 0 60 293.779 4 ↓

Analogs

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Popular Name: 4-chloro-2-(3-pyridylamino)benzonitrile 4-chloro-2-(3-pyridylamino)benzo…

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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) 3.22 5.98 -6.1 1 3 0 49 229.67 2 ↓
Lo Low (pH 4.5-6) 3.22 6.43 -37.53 2 3 1 50 230.678 2 ↓

Analogs

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Popular Name: 4-chloro-2-[(6-methoxy-3-pyridyl)amino]benzonitrile 4-chloro-2-[(6-methoxy-3-pyridyl…

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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 4.44 -6.22 1 4 0 58 259.696 3 ↓

Analogs

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Popular Name: 3-chloro-4-(3-pyridylamino)benzonitrile 3-chloro-4-(3-pyridylamino)benzo…

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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) 3.22 6.01 -6.75 1 3 0 49 229.67 2 ↓
Lo Low (pH 4.5-6) 3.22 6.46 -41.77 2 3 1 50 230.678 2 ↓

Analogs

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Popular Name: 3-chloro-4-[(6-methoxy-3-pyridyl)amino]benzonitrile 3-chloro-4-[(6-methoxy-3-pyridyl…

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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 4.48 -7.03 1 4 0 58 259.696 3 ↓

Analogs

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Popular Name: 3-chloro-4-(3-pyridylamino)benzenecarbothioamide 3-chloro-4-(3-pyridylamino)benze…

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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) 3.26 4.83 -12.41 3 3 0 51 263.753 3 ↓
Lo Low (pH 4.5-6) 3.26 5.29 -45.39 4 3 1 52 264.761 3 ↓

Analogs

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Popular Name: 3-chloro-4-[(6-methoxy-3-pyridyl)amino]benzenecarbothioamide 3-chloro-4-[(6-methoxy-3-pyridyl…

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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) 3.66 3.3 -12.77 3 4 0 60 293.779 4 ↓

Analogs

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Popular Name: N-[3-(2-aminoethoxy)phenyl]-6-nitro-pyridin-3-amine N-[3-(2-aminoethoxy)phenyl]-6-ni…

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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) 2.00 4.47 -52.53 4 7 1 108 275.288 6 ↓
Hi High (pH 8-9.5) 2.00 4.03 -12.1 3 7 0 106 274.28 6 ↓

Analogs

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Popular Name: 3,5-difluoro-4-(3-pyridylamino)benzoic 3,5-difluoro-4-(3-pyridylamino)b…

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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) 2.95 5.94 -43.6 1 4 -1 65 249.196 3 ↓
Lo Low (pH 4.5-6) 2.95 6.39 -54.77 2 4 0 66 250.204 3 ↓

Analogs

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Popular Name: 3,5-difluoro-4-[(6-methoxy-3-pyridyl)amino]benzoic 3,5-difluoro-4-[(6-methoxy-3-pyr…

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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 4.4 -43.18 1 5 -1 74 279.222 4 ↓

Analogs

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Popular Name: 3-fluoro-4-[(6-nitro-3-pyridyl)amino]benzoic 3-fluoro-4-[(6-nitro-3-pyridyl)a…

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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) 3.16 7.4 -47.78 1 7 -1 111 276.203 4 ↓

Analogs

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Popular Name: 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) 2.52 5.51 -7.83 2 5 0 68 275.283 4 ↓
Lo Low (pH 4.5-6) 2.52 5.95 -33.55 3 5 1 70 276.291 4 ↓

Analogs

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Popular Name: ethyl 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) 2.40 6.49 -9.6 2 5 0 68 271.32 5 ↓
Lo Low (pH 4.5-6) 2.40 6.81 -92.01 4 5 2 71 273.336 5 ↓
Lo Low (pH 4.5-6) 2.40 6.94 -29.91 3 5 1 70 272.328 5 ↓

Analogs

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Popular Name: 5-amino-2-[methyl(3-pyridyl)amino]benzamide 5-amino-2-[methyl(3-pyridyl)amin…

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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) 0.49 1.87 -11.45 4 5 0 85 242.282 3 ↓
Lo Low (pH 4.5-6) 0.49 1.72 -61.18 5 5 1 87 243.29 3 ↓
Lo Low (pH 4.5-6) 0.49 2.32 -30.03 5 5 1 86 243.29 3 ↓

Analogs

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Popular Name: ethyl 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) 2.90 6.43 -7.64 2 5 0 68 289.31 5 ↓
Lo Low (pH 4.5-6) 2.90 6.88 -33.38 3 5 1 70 290.318 5 ↓

Analogs

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Popular Name: 2-amino-4-fluoro-5-[methyl(3-pyridyl)amino]benzamide 2-amino-4-fluoro-5-[methyl(3-pyr…

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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) 0.99 1.77 -9.64 4 5 0 85 260.272 3 ↓
Lo Low (pH 4.5-6) 0.99 2.22 -36.7 5 5 1 86 261.28 3 ↓

Analogs

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Popular Name: 5-amino-2-[methyl(3-pyridyl)amino]benzoic 5-amino-2-[methyl(3-pyridyl)amin…

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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) 1.76 5.51 -53.25 2 5 -1 82 242.258 3 ↓
Mid Mid (pH 6-8) 1.76 5.36 -71.09 3 5 0 84 243.266 3 ↓
Lo Low (pH 4.5-6) 1.76 5.82 -81.91 4 5 1 85 244.274 3 ↓

Analogs

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Popular Name: 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) 2.25 5.58 -8.6 2 5 0 68 257.293 4 ↓
Lo Low (pH 4.5-6) 2.25 5.83 -101.01 4 5 2 71 259.309 4 ↓
Lo Low (pH 4.5-6) 2.25 6.03 -37.28 3 5 1 70 258.301 4 ↓

Analogs

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Popular Name: ethyl 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) 2.62 6.51 -8.39 2 5 0 68 271.32 5 ↓
Lo Low (pH 4.5-6) 2.62 6.76 -100.68 4 5 2 71 273.336 5 ↓
Lo Low (pH 4.5-6) 2.62 6.3 -44.07 3 5 1 70 272.328 5 ↓

Analogs

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Popular Name: 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) 2.02 5.6 -9.46 2 5 0 68 257.293 4 ↓
Lo Low (pH 4.5-6) 2.02 5.46 -57.04 3 5 1 70 258.301 4 ↓
Lo Low (pH 4.5-6) 2.02 6.05 -29.97 3 5 1 70 258.301 4 ↓

Analogs

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Popular Name: 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) 2.43 5.27 -8.57 2 5 0 68 257.293 4 ↓
Lo Low (pH 4.5-6) 2.43 5.72 -32.3 3 5 1 70 258.301 4 ↓

Analogs

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Popular Name: 2-amino-4-fluoro-5-[methyl(3-pyridyl)amino]benzoic 2-amino-4-fluoro-5-[methyl(3-pyr…

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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) 2.26 5.42 -46.4 2 5 -1 82 260.248 3 ↓
Lo Low (pH 4.5-6) 2.26 5.86 -55.04 3 5 0 84 261.256 3 ↓
Lo Low (pH 4.5-6) 2.26 5.27 -41.19 3 5 0 84 261.256 3 ↓

Analogs

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Popular Name: 3-amino-4-[methyl(3-pyridyl)amino]benzoic 3-amino-4-[methyl(3-pyridyl)amin…

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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) 1.99 5.48 -52.21 2 5 -1 82 242.258 3 ↓
Mid Mid (pH 6-8) 1.99 5.28 -60.87 3 5 0 84 243.266 3 ↓
Lo Low (pH 4.5-6) 1.99 5.75 -105.75 4 5 1 85 244.274 3 ↓

Analogs

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Popular Name: 3-amino-4-[methyl(3-pyridyl)amino]benzamide 3-amino-4-[methyl(3-pyridyl)amin…

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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) 0.90 1.71 -11.3 4 5 0 85 242.282 3 ↓
Lo Low (pH 4.5-6) 0.90 2.17 -39.55 5 5 1 86 243.29 3 ↓
Lo Low (pH 4.5-6) 0.90 1.52 -45.05 5 5 1 87 243.29 3 ↓

Analogs

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Popular Name: 4-amino-2-(3-pyridylamino)benzoic 4-amino-2-(3-pyridylamino)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) 1.95 3.59 -55.19 3 5 -1 91 228.231 3 ↓
Lo Low (pH 4.5-6) 1.95 4.05 -44.84 4 5 0 92 229.239 3 ↓

Analogs

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Popular Name: 4-amino-2-[(6-methoxy-3-pyridyl)amino]benzoic 4-amino-2-[(6-methoxy-3-pyridyl)…

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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) 2.35 2.06 -54.2 3 6 -1 100 258.257 4 ↓

Analogs

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Popular Name: 4-amino-2-[(4-methyl-3-pyridyl)amino]benzoic 4-amino-2-[(4-methyl-3-pyridyl)a…

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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) 2.33 4.34 -55.99 3 5 -1 91 242.258 3 ↓
Mid Mid (pH 6-8) 2.33 4.8 -44.38 4 5 0 92 243.266 3 ↓

Analogs

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Popular Name: 4-amino-2-[methyl(3-pyridyl)amino]benzoic 4-amino-2-[methyl(3-pyridyl)amin…

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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) 1.76 5.51 -54.58 2 5 -1 82 242.258 3 ↓
Lo Low (pH 4.5-6) 1.76 5.95 -51.37 3 5 0 84 243.266 3 ↓

Analogs

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Popular Name: 1-methyl-N-phenyl-pyridin-1-ium-3-amine 1-methyl-N-phenyl-pyridin-1-ium-…

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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) -1.56 7 -28.23 1 2 1 16 185.25 2 ↓
Hi High (pH 8-9.5) -1.56 6.55 -19.53 0 2 0 18 184.242 2 ↓

Analogs

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Popular Name: N5-(4-propylphenyl)pyridine-2,5-diamine N5-(4-propylphenyl)pyridine-2,5-…

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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) 3.99 6.5 -30.15 4 3 1 52 228.319 4 ↓
Mid Mid (pH 6-8) 3.99 6.02 -4.57 3 3 0 51 227.311 4 ↓

Analogs

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Popular Name: N-[3-(2-chloroanilino)-4-pyridyl]-1,1,1-trifluoro-methanesulfonamide N-[3-(2-chloroanilino)-4-pyridyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 190 0.43 Binding ≤ 10μM
PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 2110 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 190 0.43 Binding ≤ 1μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 190 0.43 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 2110 0.36 Binding ≤ 10μM

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) 6.20 3.08 -31.62 1 5 -1 73 350.729 5 ↓
Mid Mid (pH 6-8) 6.37 3.12 -28.61 1 5 -1 73 350.729 4 ↓
Mid Mid (pH 6-8) 6.37 3.6 -22.59 2 5 0 74 351.737 4 ↓

Analogs

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Popular Name: N5-(3-fluoro-4-methoxy-phenyl)pyridine-2,5-diamine N5-(3-fluoro-4-methoxy-phenyl)py…

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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 3.63 -35.19 4 4 1 61 234.254 3 ↓
Mid Mid (pH 6-8) 2.83 3.16 -8.56 3 4 0 60 233.246 3 ↓

Analogs

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Popular Name: 4-(3-pyridylamino)-2-(trifluoromethyl)benzenecarbothioamide 4-(3-pyridylamino)-2-(trifluorom…

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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) 3.48 4.89 -15.91 3 3 0 51 297.305 4 ↓
Lo Low (pH 4.5-6) 3.48 5.35 -54.05 4 3 1 52 298.313 4 ↓

Analogs

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Popular Name: 2-(3-pyridylamino)-5-sulfamoyl-benzoic 2-(3-pyridylamino)-5-sulfamoyl-b…

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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) 1.57 0.67 -55.92 3 7 -1 125 292.296 4 ↓
Lo Low (pH 4.5-6) 1.57 1.13 -50.93 4 7 0 126 293.304 4 ↓

Analogs

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Popular Name: 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) 3.02 2.25 -8.44 3 6 0 86 273.292 5 ↓

Analogs

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Popular Name: 2-amino-5-[(6-methoxy-3-pyridyl)amino]benzamide 2-amino-5-[(6-methoxy-3-pyridyl)…

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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) 1.49 -1.49 -9.6 5 6 0 103 258.281 4 ↓

Analogs

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Popular Name: 2-[(6-methoxy-3-pyridyl)amino]-5-(trifluoromethyl)benzonitrile 2-[(6-methoxy-3-pyridyl)amino]-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) 3.84 4.91 -7.04 1 4 0 58 293.248 4 ↓

Analogs

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Popular Name: 2-(3-pyridylamino)-5-(trifluoromethyl)benzenecarbothioamide 2-(3-pyridylamino)-5-(trifluorom…

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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) 3.48 5.51 -11.04 3 3 0 51 297.305 4 ↓
Lo Low (pH 4.5-6) 3.48 5.97 -32.79 4 3 1 52 298.313 4 ↓

Analogs

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Popular Name: N5-(4-methoxy-3-methyl-phenyl)pyridine-2,5-diamine N5-(4-methoxy-3-methyl-phenyl)py…

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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) 3.12 4.31 -32.31 4 4 1 61 230.291 3 ↓
Mid Mid (pH 6-8) 3.12 3.84 -6.06 3 4 0 60 229.283 3 ↓

Analogs

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Popular Name: N-[3-(3-chloroanilino)-4-pyridyl]-1,1,1-trifluoro-methanesulfonamide N-[3-(3-chloroanilino)-4-pyridyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 1090 0.38 Binding ≤ 10μM
PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 270 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 270 0.42 Binding ≤ 1μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 1090 0.38 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 270 0.42 Binding ≤ 10μM

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) 6.22 2.98 -29.85 1 5 -1 73 350.729 5 ↓
Mid Mid (pH 6-8) 6.40 3.53 -23.76 2 5 0 74 351.737 4 ↓
Mid Mid (pH 6-8) 6.40 3.05 -27.95 1 5 -1 73 350.729 4 ↓

Parameters Provided:

ring.id = 28709
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 = 28709 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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