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Analogs

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Popular Name: (6R,7R)-6-amino-1-methyl-7-(1-methylpyrazol-4-yl)azepan-2-one (6R,7R)-6-amino-1-methyl-7-(1-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) -0.61 1.46 -60.24 3 5 1 66 223.3 1 ↓
Hi High (pH 8-9.5) -0.61 1.14 -8.6 2 5 0 64 222.292 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-methyl-7-(1-methylpyrazol-4-yl)azepan-2-one (6R,7S)-6-amino-1-methyl-7-(1-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) -0.61 1.66 -53.83 3 5 1 66 223.3 1 ↓
Hi High (pH 8-9.5) -0.61 2.06 -8.43 2 5 0 64 222.292 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-methyl-7-(1-methylpyrazol-4-yl)azepan-2-one (6S,7R)-6-amino-1-methyl-7-(1-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) -0.61 1.62 -55.07 3 5 1 66 223.3 1 ↓
Hi High (pH 8-9.5) -0.61 1.91 -10.56 2 5 0 64 222.292 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-methyl-7-(1-methylpyrazol-4-yl)azepan-2-one (6S,7S)-6-amino-1-methyl-7-(1-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) -0.61 1.45 -59.61 3 5 1 66 223.3 1 ↓
Hi High (pH 8-9.5) -0.61 1.16 -8.58 2 5 0 64 222.292 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-1-methyl-7-(1,3,5-trimethylpyrazol-4-yl)azepan-2-one (6R,7R)-6-amino-1-methyl-7-(1,3,…

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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) -0.16 2.93 -64.4 3 5 0 66 251.354 1 ↓
Hi High (pH 8-9.5) -0.16 2.78 -11.69 2 5 0 64 250.346 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-methyl-7-(1,3,5-trimethylpyrazol-4-yl)azepan-2-one (6R,7S)-6-amino-1-methyl-7-(1,3,…

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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) -0.16 2.8 -53.19 3 5 1 66 251.354 1 ↓
Hi High (pH 8-9.5) -0.16 3.2 -8.21 2 5 0 64 250.346 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-methyl-7-(1,3,5-trimethylpyrazol-4-yl)azepan-2-one (6S,7R)-6-amino-1-methyl-7-(1,3,…

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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) -0.16 3.24 -52.64 3 5 1 66 251.354 1 ↓
Hi High (pH 8-9.5) -0.16 3.01 -13.55 2 5 0 64 250.346 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-methyl-7-(1,3,5-trimethylpyrazol-4-yl)azepan-2-one (6S,7S)-6-amino-1-methyl-7-(1,3,…

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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) -0.16 2.55 -57.84 3 5 1 66 251.354 1 ↓
Hi High (pH 8-9.5) -0.16 3.04 -9.25 2 5 0 64 250.346 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-1-ethyl-7-(1-methylpyrazol-4-yl)azepan-2-one (6R,7R)-6-amino-1-ethyl-7-(1-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) -0.23 2.85 -66.8 3 5 1 66 237.327 2 ↓
Hi High (pH 8-9.5) -0.23 2.6 -10.21 2 5 0 64 236.319 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-ethyl-7-(1-methylpyrazol-4-yl)azepan-2-one (6R,7S)-6-amino-1-ethyl-7-(1-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) -0.23 2.59 -53.83 3 5 1 66 237.327 2 ↓
Hi High (pH 8-9.5) -0.23 2.37 -10.72 2 5 0 64 236.319 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-ethyl-7-(1-methylpyrazol-4-yl)azepan-2-one (6S,7R)-6-amino-1-ethyl-7-(1-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) -0.23 2.6 -54.09 3 5 1 66 237.327 2 ↓
Hi High (pH 8-9.5) -0.23 2.29 -8.9 2 5 0 64 236.319 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-ethyl-7-(1-methylpyrazol-4-yl)azepan-2-one (6S,7S)-6-amino-1-ethyl-7-(1-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) -0.23 2.47 -59.54 3 5 1 66 237.327 2 ↓
Hi High (pH 8-9.5) -0.23 2.15 -7.76 2 5 0 64 236.319 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-1-ethyl-7-(1,3,5-trimethylpyrazol-4-yl)azepan-2-one (6R,7R)-6-amino-1-ethyl-7-(1,3,5…

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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) 0.21 3.88 -64.52 3 5 1 66 265.381 2 ↓
Hi High (pH 8-9.5) 0.21 4.08 -11.4 2 5 0 64 264.373 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-ethyl-7-(1,3,5-trimethylpyrazol-4-yl)azepan-2-one (6R,7S)-6-amino-1-ethyl-7-(1,3,5…

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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) 0.21 3.22 -50.94 3 5 1 66 265.381 2 ↓
Hi High (pH 8-9.5) 0.21 3.15 -10.24 2 5 0 64 264.373 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-ethyl-7-(1,3,5-trimethylpyrazol-4-yl)azepan-2-one (6S,7R)-6-amino-1-ethyl-7-(1,3,5…

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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) 0.21 3.77 -53.17 3 5 1 66 265.381 2 ↓
Hi High (pH 8-9.5) 0.21 3.47 -8.72 2 5 0 64 264.373 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-ethyl-7-(1,3,5-trimethylpyrazol-4-yl)azepan-2-one (6S,7S)-6-amino-1-ethyl-7-(1,3,5…

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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) 0.21 3.23 -57.17 3 5 1 66 265.381 2 ↓
Hi High (pH 8-9.5) 0.21 3.2 -8.33 2 5 0 64 264.373 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-7-(1-methylpyrazol-4-yl)-1-propyl-azepan-2-one (6R,7R)-6-amino-7-(1-methylpyraz…

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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) 0.27 3.6 -67.32 3 5 1 66 251.354 3 ↓
Hi High (pH 8-9.5) 0.27 3.35 -10.09 2 5 0 64 250.346 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-7-(1-methylpyrazol-4-yl)-1-propyl-azepan-2-one (6R,7S)-6-amino-7-(1-methylpyraz…

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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) 0.27 3.35 -53.85 3 5 1 66 251.354 3 ↓
Hi High (pH 8-9.5) 0.27 3.13 -10.63 2 5 0 64 250.346 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-7-(1-methylpyrazol-4-yl)-1-propyl-azepan-2-one (6S,7R)-6-amino-7-(1-methylpyraz…

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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) 0.27 3.36 -54.07 3 5 1 66 251.354 3 ↓
Hi High (pH 8-9.5) 0.27 3.05 -8.81 2 5 0 64 250.346 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-7-(1-methylpyrazol-4-yl)-1-propyl-azepan-2-one (6S,7S)-6-amino-7-(1-methylpyraz…

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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) 0.27 3.2 -59.63 3 5 1 66 251.354 3 ↓
Hi High (pH 8-9.5) 0.27 2.88 -7.69 2 5 0 64 250.346 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-1-propyl-7-(1,3,5-trimethylpyrazol-4-yl)azepan-2-one (6R,7R)-6-amino-1-propyl-7-(1,3,…

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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) 0.72 4.64 -64.88 3 5 1 66 279.408 3 ↓
Hi High (pH 8-9.5) 0.72 4.82 -11.26 2 5 0 64 278.4 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-propyl-7-(1,3,5-trimethylpyrazol-4-yl)azepan-2-one (6R,7S)-6-amino-1-propyl-7-(1,3,…

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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) 0.72 3.88 -50.95 3 5 1 66 279.408 3 ↓
Hi High (pH 8-9.5) 0.72 3.96 -10.19 2 5 0 64 278.4 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-propyl-7-(1,3,5-trimethylpyrazol-4-yl)azepan-2-one (6S,7R)-6-amino-1-propyl-7-(1,3,…

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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) 0.72 4.52 -53.19 3 5 1 66 279.408 3 ↓
Hi High (pH 8-9.5) 0.72 4.23 -8.55 2 5 0 64 278.4 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-propyl-7-(1,3,5-trimethylpyrazol-4-yl)azepan-2-one (6S,7S)-6-amino-1-propyl-7-(1,3,…

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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) 0.72 3.94 -57.13 3 5 1 66 279.408 3 ↓
Hi High (pH 8-9.5) 0.72 3.91 -8.13 2 5 0 64 278.4 3 ↓

Analogs

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Popular Name: (6R,7R)-6-amino-1-isopropyl-7-(1-methylpyrazol-4-yl)azepan-2-one (6R,7R)-6-amino-1-isopropyl-7-(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) 0.07 3.25 -58.45 3 5 1 66 251.354 2 ↓
Hi High (pH 8-9.5) 0.07 2.93 -6.74 2 5 0 64 250.346 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-isopropyl-7-(1-methylpyrazol-4-yl)azepan-2-one (6R,7S)-6-amino-1-isopropyl-7-(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) 0.07 3.04 -52.71 3 5 1 66 251.354 2 ↓
Hi High (pH 8-9.5) 0.07 2.81 -9.51 2 5 0 64 250.346 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-isopropyl-7-(1-methylpyrazol-4-yl)azepan-2-one (6S,7R)-6-amino-1-isopropyl-7-(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) 0.07 3.04 -52.92 3 5 1 66 251.354 2 ↓
Hi High (pH 8-9.5) 0.07 2.71 -7.71 2 5 0 64 250.346 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-isopropyl-7-(1-methylpyrazol-4-yl)azepan-2-one (6S,7S)-6-amino-1-isopropyl-7-(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) 0.07 3.24 -58.5 3 5 1 66 251.354 2 ↓
Hi High (pH 8-9.5) 0.07 2.91 -6.85 2 5 0 64 250.346 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-1-isopropyl-7-(1,3,5-trimethylpyrazol-4-yl)azepan-2-one (6R,7R)-6-amino-1-isopropyl-7-(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) 0.51 4.11 -63.76 3 5 1 66 279.408 2 ↓
Hi High (pH 8-9.5) 0.51 3.8 -9.08 2 5 0 64 278.4 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-isopropyl-7-(1,3,5-trimethylpyrazol-4-yl)azepan-2-one (6R,7S)-6-amino-1-isopropyl-7-(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) 0.51 4.4 -51.21 3 5 1 66 279.408 2 ↓
Hi High (pH 8-9.5) 0.51 4.22 -8.05 2 5 0 64 278.4 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-isopropyl-7-(1,3,5-trimethylpyrazol-4-yl)azepan-2-one (6S,7R)-6-amino-1-isopropyl-7-(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) 0.51 4.41 -50.85 3 5 1 66 279.408 2 ↓
Hi High (pH 8-9.5) 0.51 4.09 -7.87 2 5 0 64 278.4 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-isopropyl-7-(1,3,5-trimethylpyrazol-4-yl)azepan-2-one (6S,7S)-6-amino-1-isopropyl-7-(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) 0.51 4.09 -55.92 3 5 1 66 279.408 2 ↓
Hi High (pH 8-9.5) 0.51 3.92 -7.03 2 5 0 64 278.4 2 ↓

Analogs

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Popular Name: (6R,7R)-6-amino-1-tert-butyl-7-(1-methylpyrazol-4-yl)azepan-2-one (6R,7R)-6-amino-1-tert-butyl-7-(…

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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) 0.58 3.46 -58.36 3 5 1 66 265.381 2 ↓
Hi High (pH 8-9.5) 0.58 3.14 -6.7 2 5 0 64 264.373 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-tert-butyl-7-(1-methylpyrazol-4-yl)azepan-2-one (6R,7S)-6-amino-1-tert-butyl-7-(…

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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) 0.58 2.72 -53.07 3 5 1 66 265.381 2 ↓
Hi High (pH 8-9.5) 0.58 2.52 -9.17 2 5 0 64 264.373 2 ↓

Analogs

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Popular Name: (6S,7R)-6-amino-1-tert-butyl-7-(1-methylpyrazol-4-yl)azepan-2-one (6S,7R)-6-amino-1-tert-butyl-7-(…

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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) 0.58 2.82 -53.47 3 5 1 66 265.381 2 ↓
Hi High (pH 8-9.5) 0.58 2.51 -8 2 5 0 64 264.373 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-tert-butyl-7-(1-methylpyrazol-4-yl)azepan-2-one (6S,7S)-6-amino-1-tert-butyl-7-(…

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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) 0.58 3.43 -58.46 3 5 1 66 265.381 2 ↓
Hi High (pH 8-9.5) 0.58 3.12 -6.84 2 5 0 64 264.373 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-1-tert-butyl-7-(1,3,5-trimethylpyrazol-4-yl)azepan-2-one (6R,7R)-6-amino-1-tert-butyl-7-(…

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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) 1.02 4.34 -63.89 3 5 1 66 293.435 2 ↓
Hi High (pH 8-9.5) 1.02 4.03 -8.79 2 5 0 64 292.427 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-tert-butyl-7-(1,3,5-trimethylpyrazol-4-yl)azepan-2-one (6R,7S)-6-amino-1-tert-butyl-7-(…

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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) 1.02 3.44 -51.67 3 5 1 66 293.435 2 ↓
Hi High (pH 8-9.5) 1.02 3.29 -10.15 2 5 0 64 292.427 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-tert-butyl-7-(1,3,5-trimethylpyrazol-4-yl)azepan-2-one (6S,7R)-6-amino-1-tert-butyl-7-(…

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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) 1.02 3.62 -51.7 3 5 1 66 293.435 2 ↓
Hi High (pH 8-9.5) 1.02 3.29 -7.71 2 5 0 64 292.427 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-tert-butyl-7-(1,3,5-trimethylpyrazol-4-yl)azepan-2-one (6S,7S)-6-amino-1-tert-butyl-7-(…

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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) 1.02 4.35 -57.18 3 5 1 66 293.435 2 ↓
Hi High (pH 8-9.5) 1.02 4.15 -6.61 2 5 0 64 292.427 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-1-isobutyl-7-(1-methylpyrazol-4-yl)azepan-2-one (6R,7R)-6-amino-1-isobutyl-7-(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) 0.52 4.12 -67.06 3 5 1 66 265.381 3 ↓
Hi High (pH 8-9.5) 0.52 3.93 -9.36 2 5 0 64 264.373 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-isobutyl-7-(1-methylpyrazol-4-yl)azepan-2-one (6R,7S)-6-amino-1-isobutyl-7-(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) 0.52 3.97 -54.44 3 5 1 66 265.381 3 ↓
Hi High (pH 8-9.5) 0.52 3.73 -10.54 2 5 0 64 264.373 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-isobutyl-7-(1-methylpyrazol-4-yl)azepan-2-one (6S,7R)-6-amino-1-isobutyl-7-(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) 0.52 3.98 -53.39 3 5 1 66 265.381 3 ↓
Hi High (pH 8-9.5) 0.52 3.66 -8.03 2 5 0 64 264.373 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-isobutyl-7-(1-methylpyrazol-4-yl)azepan-2-one (6S,7S)-6-amino-1-isobutyl-7-(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) 0.52 3.59 -58.84 3 5 1 66 265.381 3 ↓
Hi High (pH 8-9.5) 0.52 3.27 -6.84 2 5 0 64 264.373 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-1-isobutyl-7-(1,3,5-trimethylpyrazol-4-yl)azepan-2-one (6R,7R)-6-amino-1-isobutyl-7-(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) 0.96 4.23 -67.63 3 5 0 66 293.435 3 ↓
Hi High (pH 8-9.5) 0.96 5.91 -10.25 2 5 0 64 292.427 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-isobutyl-7-(1,3,5-trimethylpyrazol-4-yl)azepan-2-one (6R,7S)-6-amino-1-isobutyl-7-(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) 0.96 5.03 -52.27 3 5 1 66 293.435 3 ↓
Hi High (pH 8-9.5) 0.96 4.55 -10.65 2 5 0 64 292.427 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-isobutyl-7-(1,3,5-trimethylpyrazol-4-yl)azepan-2-one (6S,7R)-6-amino-1-isobutyl-7-(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) 0.96 4.29 -50.31 3 5 1 66 293.435 3 ↓
Hi High (pH 8-9.5) 0.96 5.16 -7.83 2 5 0 64 292.427 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-isobutyl-7-(1,3,5-trimethylpyrazol-4-yl)azepan-2-one (6S,7S)-6-amino-1-isobutyl-7-(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) 0.96 5.15 -57.66 3 5 1 66 293.435 3 ↓
Hi High (pH 8-9.5) 0.96 4.95 -7.69 2 5 0 64 292.427 3 ↓

Analogs

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Popular Name: (6R,7R)-6-amino-1-(2-methoxyethyl)-7-(1-methylpyrazol-4-yl)azepan-2-one (6R,7R)-6-amino-1-(2-methoxyethy…

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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) -0.62 2.69 -61.41 3 6 1 75 267.353 4 ↓
Hi High (pH 8-9.5) -0.62 1.94 -10.18 2 6 0 73 266.345 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-(2-methoxyethyl)-7-(1-methylpyrazol-4-yl)azepan-2-one (6R,7S)-6-amino-1-(2-methoxyethy…

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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) -0.62 2.31 -55.59 3 6 1 75 267.353 4 ↓
Hi High (pH 8-9.5) -0.62 2.07 -12.35 2 6 0 73 266.345 4 ↓

Parameters Provided:

ring.id = 461768
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 = 461768 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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