UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-phenyl-1,4-diazepan-2-one 1-phenyl-1,4-diazepan-2-one

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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) 0.93 4.42 -48.05 2 3 1 37 191.254 1 ↓
Hi High (pH 8-9.5) 0.93 3.14 -9.1 1 3 0 32 190.246 1 ↓

Analogs

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Popular Name: 1-benzyl-1,4-diazepan-2-one 1-benzyl-1,4-diazepan-2-one

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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) 0.63 5.27 -44.47 2 3 1 37 205.281 2 ↓
Hi High (pH 8-9.5) 0.63 3.98 -9.85 1 3 0 32 204.273 2 ↓

Analogs

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Popular Name: 1-phenethyl-1,4-diazepan-2-one 1-phenethyl-1,4-diazepan-2-one

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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) 1.03 6.04 -47.12 2 3 1 37 219.308 3 ↓
Hi High (pH 8-9.5) 1.03 4.77 -9.87 1 3 0 32 218.3 3 ↓

Analogs

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Popular Name: 1-(o-tolylmethyl)-1,4-diazepan-2-one 1-(o-tolylmethyl)-1,4-diazepan-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) 1.03 5.88 -47.97 2 3 1 37 219.308 2 ↓
Hi High (pH 8-9.5) 1.03 4.57 -9.57 1 3 0 32 218.3 2 ↓

Analogs

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Popular Name: 1-(m-tolylmethyl)-1,4-diazepan-2-one 1-(m-tolylmethyl)-1,4-diazepan-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) 1.05 5.93 -44.5 2 3 1 37 219.308 2 ↓
Hi High (pH 8-9.5) 1.05 4.65 -10 1 3 0 32 218.3 2 ↓

Analogs

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Popular Name: 1-(p-tolylmethyl)-1,4-diazepan-2-one 1-(p-tolylmethyl)-1,4-diazepan-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) 1.08 5.94 -44.49 2 3 1 37 219.308 2 ↓
Hi High (pH 8-9.5) 1.08 4.66 -10 1 3 0 32 218.3 2 ↓

Analogs

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Popular Name: 1-[(2-fluorophenyl)methyl]-1,4-diazepan-2-one 1-[(2-fluorophenyl)methyl]-1,4-d…

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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) 0.74 5.13 -43.15 2 3 1 37 223.271 2 ↓
Hi High (pH 8-9.5) 0.74 3.84 -7.72 1 3 0 32 222.263 2 ↓

Analogs

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Popular Name: 1-[(4-fluorophenyl)methyl]-1,4-diazepan-2-one 1-[(4-fluorophenyl)methyl]-1,4-d…

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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) 0.79 5.33 -46.44 2 3 1 37 223.271 2 ↓
Hi High (pH 8-9.5) 0.79 4.05 -10.15 1 3 0 32 222.263 2 ↓

Analogs

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Popular Name: 1-(2-chlorophenyl)-1,4-diazepan-2-one 1-(2-chlorophenyl)-1,4-diazepan-…

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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 5.25 -47.85 2 3 1 37 225.699 1 ↓
Hi High (pH 8-9.5) 1.56 3.98 -8.75 1 3 0 32 224.691 1 ↓

Analogs

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Popular Name: 1-[(4-ethylphenyl)methyl]-1,4-diazepan-2-one 1-[(4-ethylphenyl)methyl]-1,4-di…

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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) 1.54 6.71 -44.38 2 3 1 37 233.335 3 ↓
Hi High (pH 8-9.5) 1.54 5.42 -9.77 1 3 0 32 232.327 3 ↓

Analogs

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Popular Name: 1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-2-one 1-[(2,5-dimethylphenyl)methyl]-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) 1.45 5.98 -45.92 2 3 1 37 233.335 2 ↓
Hi High (pH 8-9.5) 1.45 4.69 -10.44 1 3 0 32 232.327 2 ↓

Analogs

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Popular Name: 1-[(2-methoxyphenyl)methyl]-1,4-diazepan-2-one 1-[(2-methoxyphenyl)methyl]-1,4-…

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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) 0.64 4.66 -43.89 2 4 1 46 235.307 3 ↓
Hi High (pH 8-9.5) 0.64 3.39 -9.41 1 4 0 42 234.299 3 ↓

Analogs

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Popular Name: 1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one 1-[(3-methoxyphenyl)methyl]-1,4-…

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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) 0.66 4.56 -46.82 2 4 1 46 235.307 3 ↓
Hi High (pH 8-9.5) 0.66 3.28 -13.32 1 4 0 42 234.299 3 ↓

Analogs

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Popular Name: 1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one 1-[(4-methoxyphenyl)methyl]-1,4-…

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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) 0.69 4.56 -46.44 2 4 1 46 235.307 3 ↓
Hi High (pH 8-9.5) 0.69 3.28 -11.57 1 4 0 42 234.299 3 ↓

Analogs

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Popular Name: 1-[(2-chlorophenyl)methyl]-1,4-diazepan-2-one 1-[(2-chlorophenyl)methyl]-1,4-d…

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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) 1.26 5.31 -42.9 2 3 1 37 239.726 2 ↓
Hi High (pH 8-9.5) 1.26 4.02 -7.34 1 3 0 32 238.718 2 ↓

Analogs

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Popular Name: 1-[(3-chlorophenyl)methyl]-1,4-diazepan-2-one 1-[(3-chlorophenyl)methyl]-1,4-d…

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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) 1.28 5.78 -46.26 2 3 1 37 239.726 2 ↓
Hi High (pH 8-9.5) 1.28 4.49 -11.28 1 3 0 32 238.718 2 ↓

Analogs

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Popular Name: 1-[(4-chlorophenyl)methyl]-1,4-diazepan-2-one 1-[(4-chlorophenyl)methyl]-1,4-d…

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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) 1.31 5.79 -45.64 2 3 1 37 239.726 2 ↓
Hi High (pH 8-9.5) 1.31 4.5 -9.47 1 3 0 32 238.718 2 ↓

Analogs

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Popular Name: 1-(3-chloro-2-methyl-phenyl)-1,4-diazepan-2-one 1-(3-chloro-2-methyl-phenyl)-1,4…

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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) 1.96 5.88 -50.16 2 3 1 37 239.726 1 ↓
Hi High (pH 8-9.5) 1.96 4.61 -8.47 1 3 0 32 238.718 1 ↓

Analogs

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Popular Name: 1-[(4-isopropylphenyl)methyl]-1,4-diazepan-2-one 1-[(4-isopropylphenyl)methyl]-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) 2.14 7.2 -44.3 2 3 1 37 247.362 3 ↓
Hi High (pH 8-9.5) 2.14 5.91 -9.66 1 3 0 32 246.354 3 ↓

Analogs

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Popular Name: 1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepan-2-one 1-[(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) 1.83 6.75 -43.96 2 3 1 37 247.362 2 ↓
Hi High (pH 8-9.5) 1.83 5.47 -8.35 1 3 0 32 246.354 2 ↓

Analogs

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Popular Name: 1-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-2-one 1-[2-(4-methoxyphenyl)ethyl]-1,4…

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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) 1.09 5.34 -49.01 2 4 1 46 249.334 4 ↓
Hi High (pH 8-9.5) 1.09 4.07 -10.83 1 4 0 42 248.326 4 ↓

Analogs

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Popular Name: 1-[(2-methoxy-5-methyl-phenyl)methyl]-1,4-diazepan-2-one 1-[(2-methoxy-5-methyl-phenyl)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) 1.06 5.33 -43.87 2 4 1 46 249.334 3 ↓
Hi High (pH 8-9.5) 1.06 4.05 -9.52 1 4 0 42 248.326 3 ↓

Analogs

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Popular Name: 1-[(3-fluoro-4-methoxy-phenyl)methyl]-1,4-diazepan-2-one 1-[(3-fluoro-4-methoxy-phenyl)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) 0.78 4.64 -50.36 2 4 1 46 253.297 3 ↓
Hi High (pH 8-9.5) 0.78 3.36 -15.5 1 4 0 42 252.289 3 ↓

Analogs

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Popular Name: 1-[(5-fluoro-2-methoxy-phenyl)methyl]-1,4-diazepan-2-one 1-[(5-fluoro-2-methoxy-phenyl)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) 0.78 4.73 -46.24 2 4 1 46 253.297 3 ↓
Hi High (pH 8-9.5) 0.78 3.45 -11 1 4 0 42 252.289 3 ↓

Analogs

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Popular Name: 1-[(2-chloro-6-fluoro-phenyl)methyl]-1,4-diazepan-2-one 1-[(2-chloro-6-fluoro-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) 1.38 5.67 -42.6 2 3 1 37 257.716 2 ↓
Hi High (pH 8-9.5) 1.38 4.38 -7.5 1 3 0 32 256.708 2 ↓

Analogs

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Popular Name: 1-(2,5-dichlorophenyl)-1,4-diazepan-2-one 1-(2,5-dichlorophenyl)-1,4-diaze…

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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) 2.21 5.77 -47.97 2 3 1 37 260.144 1 ↓
Hi High (pH 8-9.5) 2.21 4.49 -7.89 1 3 0 32 259.136 1 ↓

Analogs

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Popular Name: 1-[(4-tert-butylphenyl)methyl]-1,4-diazepan-2-one 1-[(4-tert-butylphenyl)methyl]-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) 2.34 7.59 -44.24 2 3 1 37 261.389 3 ↓
Hi High (pH 8-9.5) 2.34 6.31 -9.59 1 3 0 32 260.381 3 ↓

Analogs

19865298
19865298

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Popular Name: (6R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-4-(1H-pyrazol-3-ylmethyl)-1,4-diazepan-2-one (6R)-6-methoxy-1-[(4-methoxyphen…

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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) 1.00 5.55 -39.22 2 7 1 72 345.423 6 ↓
Hi High (pH 8-9.5) 1.00 3.35 -13.13 1 7 0 71 344.415 6 ↓

Analogs

19865295
19865295

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Popular Name: (6S)-6-methoxy-1-[(4-methoxyphenyl)methyl]-4-(1H-pyrazol-3-ylmethyl)-1,4-diazepan-2-one (6S)-6-methoxy-1-[(4-methoxyphen…

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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) 1.00 5.82 -40.91 2 7 1 72 345.423 6 ↓
Hi High (pH 8-9.5) 1.00 3.62 -13.96 1 7 0 71 344.415 6 ↓

Analogs

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Popular Name: 1-[(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-2-one 1-[(3,4-dimethoxyphenyl)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) 0.28 4.46 -49.07 2 5 1 55 265.333 4 ↓
Hi High (pH 8-9.5) 0.28 3.18 -13.84 1 5 0 51 264.325 4 ↓

Analogs

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Popular Name: 1-[2-(5-fluoro-2-methoxy-phenyl)ethyl]-1,4-diazepan-2-one 1-[2-(5-fluoro-2-methoxy-phenyl)…

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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) 1.18 5.47 -48.28 2 4 1 46 267.324 4 ↓
Hi High (pH 8-9.5) 1.18 4.19 -11.27 1 4 0 42 266.316 4 ↓

Analogs

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Popular Name: 1-[(5-chloro-2-methoxy-phenyl)methyl]-1,4-diazepan-2-one 1-[(5-chloro-2-methoxy-phenyl)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) 1.29 5.17 -45.25 2 4 1 46 269.752 3 ↓
Hi High (pH 8-9.5) 1.29 3.89 -10.07 1 4 0 42 268.744 3 ↓

Analogs

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Popular Name: 4-[(2S)-2-(2-propylbenzimidazol-1-yl)propanoyl]-1,4-diazepan-2-one 4-[(2S)-2-(2-propylbenzimidazol-…

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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) 2.11 6.39 -26.61 1 6 0 67 328.416 4 ↓
Mid Mid (pH 6-8) 2.11 6.82 -42.42 2 6 1 68 329.424 4 ↓

Analogs

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Popular Name: 4-[(2R)-2-(2-propylbenzimidazol-1-yl)propanoyl]-1,4-diazepan-2-one 4-[(2R)-2-(2-propylbenzimidazol-…

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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) 2.11 6.43 -26.8 1 6 0 67 328.416 4 ↓
Mid Mid (pH 6-8) 2.11 6.86 -41.63 2 6 1 68 329.424 4 ↓

Analogs

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Popular Name: 4-[(3aR,6aR)-2-benzyl-1,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyrrole-6a-carbonyl]-1,4-diazepan-2-one 4-[(3aR,6aR)-2-benzyl-1,3,3a,4,5…

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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) 0.78 2.36 -67.83 3 6 1 69 343.451 3 ↓
Hi High (pH 8-9.5) 0.78 0.92 -21.18 2 6 0 65 342.443 3 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-[2-(3-thienyl)ethyl]-1,4-diazepan-2-one (3R)-3-methyl-1-[2-(3-thienyl)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) 1.30 5.33 -45.9 2 3 1 37 239.364 3 ↓
Hi High (pH 8-9.5) 1.30 4.13 -8.2 1 3 0 32 238.356 3 ↓

Analogs

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Popular Name: (3S)-3-methyl-1-[2-(3-thienyl)ethyl]-1,4-diazepan-2-one (3S)-3-methyl-1-[2-(3-thienyl)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) 1.30 5.64 -45.23 2 3 1 37 239.364 3 ↓
Hi High (pH 8-9.5) 1.30 4.42 -7.59 1 3 0 32 238.356 3 ↓

Analogs

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Popular Name: (4R,7S,8R,10aR)-7-(3-bromophenyl)-4-hydroxy-8-methyl-2-[(3-nitrophenyl)methyl]-3,4,5,7,8,9,10,10a-oc (4R,7S,8R,10aR)-7-(3-bromophenyl…

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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) 3.75 10.81 -42.83 2 7 1 91 489.39 4 ↓
Hi High (pH 8-9.5) 3.75 9.33 -8.87 1 7 0 90 488.382 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7S,8S,10aR)-7-(3-bromophenyl)-4-hydroxy-8-methyl-2-[(3-nitrophenyl)methyl]-3,4,5,7,8,9,10,10a-oc (4R,7S,8S,10aR)-7-(3-bromophenyl…

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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) 3.75 10.87 -43.67 2 7 1 91 489.39 4 ↓
Hi High (pH 8-9.5) 3.75 9.03 -9.05 1 7 0 90 488.382 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7S,8R,10aS)-7-(3-bromophenyl)-4-hydroxy-8-methyl-2-[(3-nitrophenyl)methyl]-3,4,5,7,8,9,10,10a-oc (4R,7S,8R,10aS)-7-(3-bromophenyl…

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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) 3.75 11.76 -40.97 2 7 1 91 489.39 4 ↓
Hi High (pH 8-9.5) 3.75 9.44 -9.74 1 7 0 90 488.382 4 ↓

Analogs

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Popular Name: (4R,7S,8R,10aR)-7-(4-bromophenyl)-2-[(4-chlorophenyl)methyl]-4-hydroxy-8-methyl-3,4,5,7,8,9,10,10a-o (4R,7S,8R,10aR)-7-(4-bromophenyl…

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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) 4.51 10.62 -40.39 2 4 1 45 478.838 3 ↓
Hi High (pH 8-9.5) 4.51 9.14 -8.06 1 4 0 44 477.83 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7S,8S,10aR)-7-(4-bromophenyl)-2-[(4-chlorophenyl)methyl]-4-hydroxy-8-methyl-3,4,5,7,8,9,10,10a-o (4R,7S,8S,10aR)-7-(4-bromophenyl…

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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) 4.51 10.67 -40.68 2 4 1 45 478.838 3 ↓
Hi High (pH 8-9.5) 4.51 8.84 -8.2 1 4 0 44 477.83 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7S,8R,10aS)-7-(4-bromophenyl)-2-[(4-chlorophenyl)methyl]-4-hydroxy-8-methyl-3,4,5,7,8,9,10,10a-o (4R,7S,8R,10aS)-7-(4-bromophenyl…

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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) 4.51 11.57 -38.72 2 4 1 45 478.838 3 ↓
Hi High (pH 8-9.5) 4.51 9.26 -8.82 1 4 0 44 477.83 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7S,8R,10aR)-7-(3-bromophenyl)-2-[(4-chlorophenyl)methyl]-4-hydroxy-8-methyl-3,4,5,7,8,9,10,10a-o (4R,7S,8R,10aR)-7-(3-bromophenyl…

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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) 4.49 10.61 -38.89 2 4 1 45 478.838 3 ↓
Hi High (pH 8-9.5) 4.49 9.13 -7.51 1 4 0 44 477.83 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7S,8S,10aR)-7-(3-bromophenyl)-2-[(4-chlorophenyl)methyl]-4-hydroxy-8-methyl-3,4,5,7,8,9,10,10a-o (4R,7S,8S,10aR)-7-(3-bromophenyl…

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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) 4.49 10.67 -39.54 2 4 1 45 478.838 3 ↓
Hi High (pH 8-9.5) 4.49 8.84 -7.69 1 4 0 44 477.83 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7S,8R,10aS)-7-(3-bromophenyl)-2-[(4-chlorophenyl)methyl]-4-hydroxy-8-methyl-3,4,5,7,8,9,10,10a-o (4R,7S,8R,10aS)-7-(3-bromophenyl…

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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) 4.49 11.57 -37.76 2 4 1 45 478.838 3 ↓
Hi High (pH 8-9.5) 4.49 9.25 -9.35 1 4 0 44 477.83 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7S,8S,10aS)-7-(3-bromophenyl)-2-[(4-chlorophenyl)methyl]-4-hydroxy-8-methyl-3,4,5,7,8,9,10,10a-o (4R,7S,8S,10aS)-7-(3-bromophenyl…

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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) 4.49 11.68 -37.04 2 4 1 45 478.838 3 ↓
Hi High (pH 8-9.5) 4.49 9.73 -8.48 1 4 0 44 477.83 3 ↓

Analogs

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Popular Name: (4R,7S,8R,10aR)-2-benzyl-7-(4-bromophenyl)-4-hydroxy-8-methyl-3,4,5,7,8,9,10,10a-octahydropyrido[1,2 (4R,7S,8R,10aR)-2-benzyl-7-(4-br…

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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 10.1 -38.64 2 4 1 45 444.393 3 ↓
Hi High (pH 8-9.5) 3.84 8.62 -8.26 1 4 0 44 443.385 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7S,8S,10aR)-2-benzyl-7-(4-bromophenyl)-4-hydroxy-8-methyl-3,4,5,7,8,9,10,10a-octahydropyrido[1,2 (4R,7S,8S,10aR)-2-benzyl-7-(4-br…

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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 10.15 -38.79 2 4 1 45 444.393 3 ↓
Hi High (pH 8-9.5) 3.84 8.32 -8.33 1 4 0 44 443.385 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7S,8S,10aS)-2-benzyl-7-(4-bromophenyl)-4-hydroxy-8-methyl-3,4,5,7,8,9,10,10a-octahydropyrido[1,2 (4R,7S,8S,10aS)-2-benzyl-7-(4-br…

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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 11.17 -36.52 2 4 1 45 444.393 3 ↓
Hi High (pH 8-9.5) 3.84 9.21 -8.77 1 4 0 44 443.385 3 ↓

Parameters Provided:

ring.id = 26606
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 = 26606 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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