UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-methyl-N1-(1-naphthylmethyl)benzene-1,3-diamine 4-methyl-N1-(1-naphthylmethyl)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) 4.21 7.87 -4.79 3 2 0 38 262.356 3 ↓

Analogs

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Popular Name: 3-(1-naphthylmethylamino)benzamide 3-(1-naphthylmethylamino)benzamide

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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 5.92 -12.3 3 3 0 55 276.339 4 ↓

Analogs

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Popular Name: 2-fluoro-N-(1-naphthylmethyl)aniline 2-fluoro-N-(1-naphthylmethyl)ani…

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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 9.29 -4.74 1 1 0 12 251.304 3 ↓

Analogs

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Popular Name: 2-methyl-N-(1-naphthylmethyl)aniline 2-methyl-N-(1-naphthylmethyl)ani…

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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) 4.75 9.99 -3.99 1 1 0 12 247.341 3 ↓

Analogs

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Popular Name: 1-[[(4-ethylphenyl)amino]methyl]naphthalen-2-ol 1-[[(4-ethylphenyl)amino]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) 5.21 7.83 -8.33 2 2 0 32 277.367 4 ↓
Hi High (pH 8-9.5) 5.21 8.61 -44.54 1 2 -1 35 276.359 4 ↓

Analogs

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Popular Name: 4-methoxy-N-[(1S)-1-(1-naphthyl)ethyl]aniline 4-methoxy-N-[(1S)-1-(1-naphthyl)…

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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 9.27 -6.49 1 2 0 21 277.367 4 ↓

Analogs

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Popular Name: 4-methoxy-N-[(1R)-1-(1-naphthyl)ethyl]aniline 4-methoxy-N-[(1R)-1-(1-naphthyl)…

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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 9.25 -6.42 1 2 0 21 277.367 4 ↓

Analogs

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Popular Name: 3-[[(1R)-1-(1-naphthyl)ethyl]amino]benzonitrile 3-[[(1R)-1-(1-naphthyl)ethyl]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) 4.64 10.36 -7.54 1 2 0 36 272.351 3 ↓

Analogs

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Popular Name: 3-[[(1S)-1-(1-naphthyl)ethyl]amino]benzonitrile 3-[[(1S)-1-(1-naphthyl)ethyl]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) 4.64 10.36 -7.55 1 2 0 36 272.351 3 ↓

Analogs

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Popular Name: 3-ethyl-N-[(1S)-1-(1-naphthyl)ethyl]aniline 3-ethyl-N-[(1S)-1-(1-naphthyl)et…

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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) 5.80 11.39 -4.81 1 1 0 12 275.395 4 ↓

Analogs

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Popular Name: 3-ethyl-N-[(1R)-1-(1-naphthyl)ethyl]aniline 3-ethyl-N-[(1R)-1-(1-naphthyl)et…

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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) 5.80 11.39 -4.82 1 1 0 12 275.395 4 ↓

Analogs

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Popular Name: 1-[[(2,5-dichlorophenyl)amino]methyl]naphthalen-2-ol 1-[[(2,5-dichlorophenyl)amino]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) 5.58 7.66 -5.17 2 2 0 32 318.203 3 ↓
Hi High (pH 8-9.5) 5.58 8.29 -41.71 1 2 -1 35 317.195 3 ↓

Analogs

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Popular Name: 4-bromo-N-(1-naphthylmethyl)aniline 4-bromo-N-(1-naphthylmethyl)aniline

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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) 5.16 9.83 -4.07 1 1 0 12 312.21 3 ↓

Analogs

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Popular Name: 1-[[(2-ethylphenyl)amino]methyl]naphthalen-2-ol 1-[[(2-ethylphenyl)amino]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) 5.16 7.95 -8.13 2 2 0 32 277.367 4 ↓
Hi High (pH 8-9.5) 5.16 8.73 -44.64 1 2 -1 35 276.359 4 ↓

Analogs

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Popular Name: 3,4-dichloro-N-(1-naphthylmethyl)aniline 3,4-dichloro-N-(1-naphthylmethyl…

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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) 5.64 10.18 -4.74 1 1 0 12 302.204 3 ↓

Analogs

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Popular Name: 4-fluoro-2-methyl-N-[(1R)-1-(1-naphthyl)ethyl]aniline 4-fluoro-2-methyl-N-[(1R)-1-(1-n…

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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) 5.45 10.82 -5.96 1 1 0 12 279.358 3 ↓

Analogs

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Popular Name: 4-fluoro-2-methyl-N-[(1S)-1-(1-naphthyl)ethyl]aniline 4-fluoro-2-methyl-N-[(1S)-1-(1-n…

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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) 5.45 10.82 -5.94 1 1 0 12 279.358 3 ↓

Analogs

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Popular Name: 2-fluoro-6-(1-naphthylmethylamino)benzonitrile 2-fluoro-6-(1-naphthylmethylamin…

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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) 4.18 9.65 -10.04 1 2 0 36 276.314 3 ↓

Analogs

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Popular Name: 2-iodo-N-(1-naphthylmethyl)aniline 2-iodo-N-(1-naphthylmethyl)aniline

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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) 5.39 10.41 -3.92 1 1 0 12 359.21 3 ↓

Analogs

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Popular Name: 2,6-difluoro-N-(1-naphthylmethyl)aniline 2,6-difluoro-N-(1-naphthylmethyl…

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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) 4.58 9.17 -5.22 1 1 0 12 269.294 3 ↓

Analogs

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Popular Name: 2-fluoro-4-methyl-N-(1-naphthylmethyl)aniline 2-fluoro-4-methyl-N-(1-naphthylm…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.89 9.95 -4.7 1 1 0 12 265.331 3 ↓

Analogs

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Popular Name: 2-fluoro-5-methyl-N-(1-naphthylmethyl)aniline 2-fluoro-5-methyl-N-(1-naphthylm…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.89 9.95 -4.73 1 1 0 12 265.331 3 ↓

Analogs

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Popular Name: 3-chloro-2-fluoro-N-(1-naphthylmethyl)aniline 3-chloro-2-fluoro-N-(1-naphthylm…

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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) 5.10 9.79 -5.58 1 1 0 12 285.749 3 ↓

Analogs

36541143
36541143

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Popular Name: N-[(1S)-2-(tert-butylamino)-1-(2-methoxy-1-naphthyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-3-methyl-butana N-[(1S)-2-(tert-butylamino)-1-(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) 6.02 14.22 -8.12 1 5 0 59 481.036 8 ↓

Analogs

36541142
36541142

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Popular Name: N-[(1R)-2-(tert-butylamino)-1-(2-methoxy-1-naphthyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-3-methyl-butana N-[(1R)-2-(tert-butylamino)-1-(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) 6.02 14.39 -9.87 1 5 0 59 481.036 8 ↓

Analogs

36541147
36541147
36541148
36541148
36541149
36541149
36547113
36547113
36547114
36547114

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Popular Name: N-(2-chlorophenyl)-N-[(1S)-1-(2-methoxy-1-naphthyl)-2-oxo-2-(1,1,3,3-tetramethylbutylamino)ethyl]-3- N-(2-chlorophenyl)-N-[(1S)-1-(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) 7.61 16.37 -11.05 1 5 0 59 537.144 10 ↓

Analogs

36541148
36541148
36541149
36541149
36547113
36547113
36547114
36547114
36541146
36541146

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Popular Name: N-(2-chlorophenyl)-N-[(1R)-1-(2-methoxy-1-naphthyl)-2-oxo-2-(1,1,3,3-tetramethylbutylamino)ethyl]-3- N-(2-chlorophenyl)-N-[(1R)-1-(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) 7.61 16.78 -10.13 1 5 0 59 537.144 10 ↓

Analogs

36541149
36541149
36547113
36547113
36547114
36547114
36541146
36541146
36541147
36541147

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Popular Name: N-[(1R)-2-(butylamino)-1-(2-methoxy-1-naphthyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-3-methyl-butanamide N-[(1R)-2-(butylamino)-1-(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) 6.27 14.37 -8.28 1 5 0 59 481.036 10 ↓

Analogs

36547113
36547113
36547114
36547114
36541146
36541146
36541148
36541148
36541147
36541147

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Popular Name: N-[(1S)-2-(butylamino)-1-(2-methoxy-1-naphthyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-3-methyl-butanamide N-[(1S)-2-(butylamino)-1-(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) 6.27 14.68 -10.62 1 5 0 59 481.036 10 ↓

Analogs

36542122
36542122
36542123
36542123
36542124
36542124

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Popular Name: (Z)-N-[(1S)-2-(tert-butylamino)-1-(2-methoxy-1-naphthyl)-2-oxo-ethyl]-N-(2-chlorophenyl)oct-2-enamid (Z)-N-[(1S)-2-(tert-butylamino)-…

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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) 8.21 15.94 -8.22 1 5 0 59 521.101 11 ↓

Analogs

36542123
36542123
36542124
36542124
36542121
36542121

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Popular Name: (E)-N-[(1S)-2-(tert-butylamino)-1-(2-methoxy-1-naphthyl)-2-oxo-ethyl]-N-(2-chlorophenyl)oct-2-enamid (E)-N-[(1S)-2-(tert-butylamino)-…

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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) 8.21 16.54 -9.41 1 5 0 59 521.101 11 ↓

Analogs

36542124
36542124
36542121
36542121
36542122
36542122

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Popular Name: (Z)-N-[(1R)-2-(tert-butylamino)-1-(2-methoxy-1-naphthyl)-2-oxo-ethyl]-N-(2-chlorophenyl)oct-2-enamid (Z)-N-[(1R)-2-(tert-butylamino)-…

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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) 8.21 16.64 -9.32 1 5 0 59 521.101 11 ↓

Analogs

36542121
36542121
36542122
36542122
36542123
36542123

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-[(1R)-2-(tert-butylamino)-1-(2-methoxy-1-naphthyl)-2-oxo-ethyl]-N-(2-chlorophenyl)oct-2-enamid (E)-N-[(1R)-2-(tert-butylamino)-…

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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) 8.21 16.69 -11.05 1 5 0 59 521.101 11 ↓

Analogs

36542126
36542126
36542127
36542127
36542128
36542128

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Popular Name: (Z)-N-[(1S)-2-(butylamino)-1-(2-methoxy-1-naphthyl)-2-oxo-ethyl]-N-(2-chlorophenyl)oct-2-enamide (Z)-N-[(1S)-2-(butylamino)-1-(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) 8.40 16.52 -8.79 1 5 0 59 521.101 13 ↓

Analogs

36542127
36542127
36542128
36542128
36542125
36542125

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Popular Name: (E)-N-[(1S)-2-(butylamino)-1-(2-methoxy-1-naphthyl)-2-oxo-ethyl]-N-(2-chlorophenyl)oct-2-enamide (E)-N-[(1S)-2-(butylamino)-1-(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) 8.40 16.68 -9.91 1 5 0 59 521.101 13 ↓

Analogs

36542128
36542128
36542125
36542125
36542126
36542126

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-N-[(1R)-2-(butylamino)-1-(2-methoxy-1-naphthyl)-2-oxo-ethyl]-N-(2-chlorophenyl)oct-2-enamide (Z)-N-[(1R)-2-(butylamino)-1-(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) 8.40 16.98 -10.03 1 5 0 59 521.101 13 ↓

Analogs

36542125
36542125
36542126
36542126
36542127
36542127

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-[(1R)-2-(butylamino)-1-(2-methoxy-1-naphthyl)-2-oxo-ethyl]-N-(2-chlorophenyl)oct-2-enamide (E)-N-[(1R)-2-(butylamino)-1-(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) 8.40 17.02 -11.67 1 5 0 59 521.101 13 ↓

Analogs

36542592
36542592
36542594
36542594
36542595
36542595
36540879
36540879
36540880
36540880

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Popular Name: (2R)-N-[(1S)-2-(tert-butylamino)-1-(2-methoxy-1-naphthyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-2-ethyl-he (2R)-N-[(1S)-2-(tert-butylamino)…

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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) 8.20 15.97 -8.85 1 5 0 59 523.117 11 ↓

Analogs

36542594
36542594
36542595
36542595
36540879
36540879
36540880
36540880
36542591
36542591

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Popular Name: (2S)-N-[(1S)-2-(tert-butylamino)-1-(2-methoxy-1-naphthyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-2-ethyl-he (2S)-N-[(1S)-2-(tert-butylamino)…

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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) 8.20 15.78 -11 1 5 0 59 523.117 11 ↓

Analogs

36542595
36542595
36540879
36540879
36540880
36540880
36542591
36542591
36542592
36542592

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Popular Name: (2R)-N-[(1R)-2-(tert-butylamino)-1-(2-methoxy-1-naphthyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-2-ethyl-he (2R)-N-[(1R)-2-(tert-butylamino)…

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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) 8.20 15.36 -12.83 1 5 0 59 523.117 11 ↓

Analogs

36540879
36540879
36540880
36540880
36542591
36542591
36542592
36542592
36542594
36542594

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Popular Name: (2S)-N-[(1R)-2-(tert-butylamino)-1-(2-methoxy-1-naphthyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-2-ethyl-he (2S)-N-[(1R)-2-(tert-butylamino)…

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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) 8.20 15.76 -10.19 1 5 0 59 523.117 11 ↓

Analogs

36542597
36542597
36542598
36542598
36542599
36542599
36540883
36540883
36540884
36540884

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Popular Name: (2R)-N-[(1S)-2-(butylamino)-1-(2-methoxy-1-naphthyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-2-ethyl-hexanam (2R)-N-[(1S)-2-(butylamino)-1-(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) 8.39 16.92 -10.59 1 5 0 59 523.117 13 ↓

Analogs

36542598
36542598
36542599
36542599
36540883
36540883
36540884
36540884
36542596
36542596

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Popular Name: (2S)-N-[(1S)-2-(butylamino)-1-(2-methoxy-1-naphthyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-2-ethyl-hexanam (2S)-N-[(1S)-2-(butylamino)-1-(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) 8.39 16.43 -10.91 1 5 0 59 523.117 13 ↓

Analogs

36542599
36542599
36540883
36540883
36540884
36540884
36542596
36542596
36542597
36542597

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1R)-2-(butylamino)-1-(2-methoxy-1-naphthyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-2-ethyl-hexanam (2R)-N-[(1R)-2-(butylamino)-1-(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) 8.39 15.7 -13.85 1 5 0 59 523.117 13 ↓

Analogs

36540883
36540883
36540884
36540884
36542596
36542596
36542597
36542597
36542598
36542598

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1R)-2-(butylamino)-1-(2-methoxy-1-naphthyl)-2-oxo-ethyl]-N-(2-chlorophenyl)-2-ethyl-hexanam (2S)-N-[(1R)-2-(butylamino)-1-(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) 8.39 16.04 -10.8 1 5 0 59 523.117 13 ↓

Analogs

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Popular Name: 4-chloro-3-fluoro-N-(1-naphthylmethyl)aniline 4-chloro-3-fluoro-N-(1-naphthylm…

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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 9.77 -5.37 1 1 0 12 285.749 3 ↓

Analogs

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Popular Name: 4-chloro-3-fluoro-N-[(1S)-1-(1-naphthyl)ethyl]aniline 4-chloro-3-fluoro-N-[(1S)-1-(1-n…

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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) 5.68 10.57 -5.84 1 1 0 12 299.776 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-3-fluoro-N-[(1R)-1-(1-naphthyl)ethyl]aniline 4-chloro-3-fluoro-N-[(1R)-1-(1-n…

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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) 5.68 10.55 -5.77 1 1 0 12 299.776 3 ↓

Analogs

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Popular Name: 1-[(4-chloro-3-fluoro-anilino)methyl]naphthalen-2-ol 1-[(4-chloro-3-fluoro-anilino)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) 5.06 7 -6.67 2 2 0 32 301.748 3 ↓
Hi High (pH 8-9.5) 5.06 7.76 -39.21 1 2 -1 35 300.74 3 ↓

Analogs

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Popular Name: 3-bromo-4-(1-naphthylmethylamino)benzonitrile 3-bromo-4-(1-naphthylmethylamino…

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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 10.33 -7.29 1 2 0 36 337.22 3 ↓

Parameters Provided:

ring.id = 7105
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 = 7105 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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