UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (E)-3-[2-(2-pyridylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[2-(2-pyridylsulfanylmethy…

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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 9.5 -55.61 0 3 -1 53 270.333 5 ↓

Analogs

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Popular Name: (E)-3-[4-(2-pyridylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[4-(2-pyridylsulfanylmethy…

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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) 3.20 9.66 -50.7 0 3 -1 53 270.333 5 ↓

Analogs

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Popular Name: (E)-3-[4-methoxy-3-(2-pyridylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[4-methoxy-3-(2-pyridylsul…

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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 9.01 -52.65 0 4 -1 62 300.359 6 ↓

Analogs

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Popular Name: (E)-3-[2-methoxy-5-(2-pyridylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[2-methoxy-5-(2-pyridylsul…

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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) 3.01 9.01 -57.12 0 4 -1 62 300.359 6 ↓

Analogs

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Popular Name: (E)-3-[3-fluoro-4-(2-pyridylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[3-fluoro-4-(2-pyridylsulf…

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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 9.67 -50.53 0 3 -1 53 288.323 5 ↓

Analogs

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Popular Name: (E)-3-[3-(2-pyridylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[3-(2-pyridylsulfanylmethy…

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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) 3.18 9.64 -51.64 0 3 -1 53 270.333 5 ↓

Analogs

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Popular Name: (E)-3-[5-fluoro-2-(2-pyridylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[5-fluoro-2-(2-pyridylsulf…

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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 9.57 -53.06 0 3 -1 53 288.323 5 ↓

Analogs

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Popular Name: (E)-3-[2-fluoro-5-(2-pyridylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[2-fluoro-5-(2-pyridylsulf…

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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 9.69 -53.23 0 3 -1 53 288.323 5 ↓

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) 4.26 3.35 -7.26 0 4 0 62 364.829 6 ↓

Analogs

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Popular Name: 2-[(4-chlorophenyl)methylsulfanyl]-6-tert-butyl-4-(trifluoromethyl)pyridine-3-carbonitrile 2-[(4-chlorophenyl)methylsulfany…

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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) 6.60 4.66 -6.61 0 2 0 36 384.854 5 ↓
Lo Low (pH 4.5-6) 6.60 4.79 -39.77 1 2 1 37 385.862 5 ↓

Analogs

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Popular Name: 6-benzylsulfanyl-5-methyl-pyridin-3-amine 6-benzylsulfanyl-5-methyl-pyridi…

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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 6.24 -6.13 2 2 0 39 230.336 3 ↓

Analogs

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Popular Name: (2S)-2-[(3-cyano-2-pyridyl)sulfanyl]-2-phenyl-acetic (2S)-2-[(3-cyano-2-pyridyl)sulfa…

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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) 2.17 8.14 -54.3 0 4 -1 77 269.305 4 ↓

Analogs

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Popular Name: (2R)-2-[(3-cyano-2-pyridyl)sulfanyl]-2-phenyl-acetic (2R)-2-[(3-cyano-2-pyridyl)sulfa…

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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) 2.17 8.15 -54.26 0 4 -1 77 269.305 4 ↓

Analogs

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Popular Name: 3-[(5-bromo-2-pyridyl)sulfanylmethyl]benzonitrile 3-[(5-bromo-2-pyridyl)sulfanylme…

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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 8.77 -6.68 0 2 0 37 305.2 3 ↓

Analogs

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Popular Name: 3-[(5-bromo-2-pyridyl)sulfanylmethyl]-4-fluoro-benzonitrile 3-[(5-bromo-2-pyridyl)sulfanylme…

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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 8.8 -6.68 0 2 0 37 323.19 3 ↓

Analogs

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Popular Name: (2S)-2-[(5-nitro-2-pyridyl)sulfanyl]-2-phenyl-acetic (2S)-2-[(5-nitro-2-pyridyl)sulfa…

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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) 2.59 9.23 -48.39 0 6 -1 99 289.292 5 ↓

Analogs

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Popular Name: (2R)-2-[(5-nitro-2-pyridyl)sulfanyl]-2-phenyl-acetic (2R)-2-[(5-nitro-2-pyridyl)sulfa…

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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) 2.59 9.17 -49.87 0 6 -1 99 289.292 5 ↓

Analogs

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Popular Name: 2-[(2,4,6-trimethylphenyl)methylsulfanyl]pyridine-4-carboxylic 2-[(2,4,6-trimethylphenyl)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) 4.29 10.09 -45.96 0 3 -1 53 286.376 4 ↓

Analogs

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Popular Name: 6-[(2,4,6-trimethylphenyl)methylsulfanyl]pyridine-3-carboxylic 6-[(2,4,6-trimethylphenyl)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) 4.01 10.08 -44.67 0 3 -1 53 286.376 4 ↓

Analogs

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Popular Name: 2-[(2,4,6-trimethylphenyl)methylsulfanyl]pyridin-3-amine 2-[(2,4,6-trimethylphenyl)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) 3.87 7.48 -5.77 2 2 0 39 258.39 3 ↓

Analogs

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Popular Name: 6-[(2,4,6-trimethylphenyl)methylsulfanyl]pyridin-3-amine 6-[(2,4,6-trimethylphenyl)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) 4.08 7.41 -6.07 2 2 0 39 258.39 3 ↓

Analogs

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Popular Name: 3-(2-pyridylsulfanylmethyl)benzoic 3-(2-pyridylsulfanylmethyl)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) 3.12 7.41 -54.43 0 3 -1 53 244.295 4 ↓

Analogs

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Popular Name: (2S)-2-phenyl-2-[[5-(trifluoromethyl)-2-pyridyl]sulfanyl]acetic (2S)-2-phenyl-2-[[5-(trifluorome…

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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 8.67 -50.93 0 3 -1 53 312.292 5 ↓

Analogs

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Popular Name: (2R)-2-phenyl-2-[[5-(trifluoromethyl)-2-pyridyl]sulfanyl]acetic (2R)-2-phenyl-2-[[5-(trifluorome…

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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 8.67 -50.95 0 3 -1 53 312.292 5 ↓

Analogs

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Popular Name: 2-[(4-isopropylphenyl)methylsulfanyl]pyridine-3-carboxylic 2-[(4-isopropylphenyl)methylsulf…

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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) 4.27 9.3 -51.56 0 3 -1 53 286.376 5 ↓

Analogs

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Popular Name: (2R)-N-methyl-2-phenyl-2-(2-pyridylsulfanyl)ethanamine (2R)-N-methyl-2-phenyl-2-(2-pyri…

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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) 3.00 7.7 -38.92 2 2 1 29 245.371 5 ↓
Hi High (pH 8-9.5) 3.00 6.25 -4.7 1 2 0 25 244.363 5 ↓

Analogs

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Popular Name: (2S)-N-methyl-2-phenyl-2-(2-pyridylsulfanyl)ethanamine (2S)-N-methyl-2-phenyl-2-(2-pyri…

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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) 3.00 7.8 -39.23 2 2 1 29 245.371 5 ↓
Hi High (pH 8-9.5) 3.00 6.45 -4.63 1 2 0 25 244.363 5 ↓

Analogs

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Popular Name: (2R)-N-methyl-2-phenyl-2-[[5-(trifluoromethyl)-2-pyridyl]sulfanyl]ethanamine (2R)-N-methyl-2-phenyl-2-[[5-(tr…

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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 8.65 -42.4 2 2 1 29 313.368 6 ↓
Hi High (pH 8-9.5) 3.90 7.2 -3.74 1 2 0 25 312.36 6 ↓

Analogs

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Popular Name: (2S)-N-methyl-2-phenyl-2-[[5-(trifluoromethyl)-2-pyridyl]sulfanyl]ethanamine (2S)-N-methyl-2-phenyl-2-[[5-(tr…

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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 8.75 -42.77 2 2 1 29 313.368 6 ↓
Hi High (pH 8-9.5) 3.90 7.4 -3.59 1 2 0 25 312.36 6 ↓

Analogs

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Popular Name: (2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridyl]sulfanyl]-2-phenyl-ethanamine (2S)-2-[[3-chloro-5-(trifluorome…

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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) 3.53 7.3 -47.65 3 2 1 41 333.786 5 ↓
Hi High (pH 8-9.5) 3.53 6.92 -3.65 2 2 0 39 332.778 5 ↓

Analogs

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Popular Name: (2R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridyl]sulfanyl]-2-phenyl-ethanamine (2R)-2-[[3-chloro-5-(trifluorome…

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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) 3.53 7.26 -47.53 3 2 1 41 333.786 5 ↓
Hi High (pH 8-9.5) 3.53 6.89 -3.38 2 2 0 39 332.778 5 ↓

Analogs

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Popular Name: 2-[(3-bromo-4-methoxy-phenyl)methylsulfanyl]pyridine-3-carboxylic 2-[(3-bromo-4-methoxy-phenyl)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) 3.55 7.32 -52.23 0 4 -1 62 353.217 5 ↓

Analogs

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Popular Name: 2-chloro-5-(2-pyridylsulfanylmethyl)aniline 2-chloro-5-(2-pyridylsulfanylmet…

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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) 3.32 6.24 -5.26 2 2 0 39 250.754 3 ↓

Analogs

13013877
13013877

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Popular Name: 2-[(3,5-dimethylphenyl)methylsulfanyl]pyridine-3-carboxylic 2-[(3,5-dimethylphenyl)methylsul…

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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 9.56 -50.34 0 3 -1 53 272.349 4 ↓

Analogs

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Popular Name: 2-[(2,5-dimethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic 2-[(2,5-dimethoxyphenyl)methylsu…

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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) 2.80 6.89 -54.55 0 5 -1 71 304.347 6 ↓

Analogs

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Popular Name: 2-[[4-(difluoromethoxy)-5-methoxy-2-nitro-phenyl]methylsulfanyl]-4,6-dimethyl-pyridine-3-carboxylic 2-[[4-(difluoromethoxy)-5-methox…

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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 8.72 -65.15 0 8 -1 117 413.378 8 ↓

Analogs

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Popular Name: 4-ethoxy-3-(2-pyridylsulfanylmethyl)aniline 4-ethoxy-3-(2-pyridylsulfanylmet…

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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) 2.67 5.95 -7.9 2 3 0 48 260.362 5 ↓

Analogs

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Popular Name: 2-benzylsulfanyl-6-chloro-3-nitro-pyridine 2-benzylsulfanyl-6-chloro-3-nitr…

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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) 4.16 8.77 -6.73 0 4 0 59 280.736 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) 3.81 10.15 -9.56 0 5 0 72 356.447 8 ↓
Lo Low (pH 4.5-6) 3.81 10.38 -43.27 1 5 1 73 357.455 8 ↓

Analogs

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Popular Name: 4-(methoxymethyl)-6-methyl-2-[(2-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile 4-(methoxymethyl)-6-methyl-2-[(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) 3.17 9 -12.67 0 6 0 92 329.381 6 ↓
Lo Low (pH 4.5-6) 3.17 9.23 -39.24 1 6 1 93 330.389 6 ↓

Analogs

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Popular Name: 2-[(1R)-2-amino-1-(4-fluorophenyl)-2-oxo-ethyl]sulfanyl-4,6-dimethyl-pyridine-3-carboxylic 2-[(1R)-2-amino-1-(4-fluoropheny…

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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) 2.45 5.72 -54.85 2 5 -1 96 333.364 5 ↓

Analogs

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Popular Name: 2-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxo-ethyl]sulfanyl-4,6-dimethyl-pyridine-3-carboxylic 2-[(1S)-2-amino-1-(4-fluoropheny…

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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) 2.45 5.58 -52.74 2 5 -1 96 333.364 5 ↓

Analogs

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Popular Name: 2-[(2-bromo-4-fluoro-phenyl)methylsulfanyl]-4,6-dimethyl-pyridine-3-carboxylic 2-[(2-bromo-4-fluoro-phenyl)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) 4.47 9.27 -55.49 0 3 -1 53 369.235 4 ↓

Analogs

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Popular Name: 6-benzylsulfanyl-2-tert-butoxy-pyridin-3-amine 6-benzylsulfanyl-2-tert-butoxy-p…

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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) 4.25 7.78 -4.84 2 3 0 48 288.416 5 ↓

Analogs

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Popular Name: 6-benzylsulfanyl-2-isobutoxy-pyridin-3-amine 6-benzylsulfanyl-2-isobutoxy-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) 4.19 6.79 -5.35 2 3 0 48 288.416 6 ↓

Analogs

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Popular Name: 6-benzylsulfanyl-2-propoxy-pyridin-3-amine 6-benzylsulfanyl-2-propoxy-pyrid…

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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 6.11 -5.5 2 3 0 48 274.389 6 ↓

Analogs

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Popular Name: 6-benzylsulfanyl-2-isopropoxy-pyridin-3-amine 6-benzylsulfanyl-2-isopropoxy-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) 3.80 6.23 -5.47 2 3 0 48 274.389 5 ↓

Analogs

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Popular Name: 6-benzylsulfanyl-2-ethoxy-pyridin-3-amine 6-benzylsulfanyl-2-ethoxy-pyridi…

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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 5.3 -5.72 2 3 0 48 260.362 5 ↓

Analogs

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Popular Name: 6-benzylsulfanyl-2-methoxy-pyridin-3-amine 6-benzylsulfanyl-2-methoxy-pyrid…

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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) 3.06 4.36 -5.87 2 3 0 48 246.335 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) 3.62 10.25 -8.07 0 4 0 63 312.394 6 ↓

Parameters Provided:

ring.id = 2008
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 = 2008 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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