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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-1-methyl-7-(4-pyridyl)azepan-2-one (6R,7R)-6-amino-1-methyl-7-(4-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) -0.27 2.38 -64.74 3 4 1 61 220.296 1 ↓
Hi High (pH 8-9.5) -0.27 2.07 -8.62 2 4 0 59 219.288 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-methyl-7-(4-pyridyl)azepan-2-one (6R,7S)-6-amino-1-methyl-7-(4-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) -0.27 2.26 -53.94 3 4 1 61 220.296 1 ↓
Hi High (pH 8-9.5) -0.27 2.9 -8.7 2 4 0 59 219.288 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-methyl-7-(4-pyridyl)azepan-2-one (6S,7R)-6-amino-1-methyl-7-(4-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) -0.27 2.28 -54.05 3 4 1 61 220.296 1 ↓
Hi High (pH 8-9.5) -0.27 2.78 -10.87 2 4 0 59 219.288 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-methyl-7-(4-pyridyl)azepan-2-one (6S,7S)-6-amino-1-methyl-7-(4-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) -0.27 2.37 -64.82 3 4 1 61 220.296 1 ↓
Hi High (pH 8-9.5) -0.27 2.15 -8.41 2 4 0 59 219.288 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-1-ethyl-7-(4-pyridyl)azepan-2-one (6R,7R)-6-amino-1-ethyl-7-(4-pyr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.10 3.68 -65.3 3 4 1 61 234.323 2 ↓
Hi High (pH 8-9.5) 0.10 3.28 -8.02 2 4 0 59 233.315 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-ethyl-7-(4-pyridyl)azepan-2-one (6R,7S)-6-amino-1-ethyl-7-(4-pyr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.10 3.18 -54.09 3 4 1 61 234.323 2 ↓
Hi High (pH 8-9.5) 0.10 2.94 -8.48 2 4 0 59 233.315 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-ethyl-7-(4-pyridyl)azepan-2-one (6S,7R)-6-amino-1-ethyl-7-(4-pyr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.10 3.19 -54.13 3 4 1 61 234.323 2 ↓
Hi High (pH 8-9.5) 0.10 2.87 -7.24 2 4 0 59 233.315 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-ethyl-7-(4-pyridyl)azepan-2-one (6S,7S)-6-amino-1-ethyl-7-(4-pyr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.10 3.18 -65.71 3 4 1 61 234.323 2 ↓
Hi High (pH 8-9.5) 0.10 2.85 -7.82 2 4 0 59 233.315 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-1-propyl-7-(4-pyridyl)azepan-2-one (6R,7R)-6-amino-1-propyl-7-(4-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) 0.61 4.44 -65.79 3 4 1 61 248.35 3 ↓
Hi High (pH 8-9.5) 0.61 4.04 -7.92 2 4 0 59 247.342 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-propyl-7-(4-pyridyl)azepan-2-one (6R,7S)-6-amino-1-propyl-7-(4-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) 0.61 3.95 -54.19 3 4 1 61 248.35 3 ↓
Hi High (pH 8-9.5) 0.61 3.7 -8.4 2 4 0 59 247.342 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-propyl-7-(4-pyridyl)azepan-2-one (6S,7R)-6-amino-1-propyl-7-(4-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) 0.61 3.95 -54.23 3 4 1 61 248.35 3 ↓
Hi High (pH 8-9.5) 0.61 3.63 -7.15 2 4 0 59 247.342 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-propyl-7-(4-pyridyl)azepan-2-one (6S,7S)-6-amino-1-propyl-7-(4-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) 0.61 3.91 -65.83 3 4 1 61 248.35 3 ↓
Hi High (pH 8-9.5) 0.61 3.58 -7.72 2 4 0 59 247.342 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-1-isopropyl-7-(4-pyridyl)azepan-2-one (6R,7R)-6-amino-1-isopropyl-7-(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) 0.40 3.95 -64.48 3 4 1 61 248.35 2 ↓
Hi High (pH 8-9.5) 0.40 3.66 -6.89 2 4 0 59 247.342 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-isopropyl-7-(4-pyridyl)azepan-2-one (6R,7S)-6-amino-1-isopropyl-7-(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) 0.40 3.61 -53.07 3 4 1 61 248.35 2 ↓
Hi High (pH 8-9.5) 0.40 3.38 -7.35 2 4 0 59 247.342 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-isopropyl-7-(4-pyridyl)azepan-2-one (6S,7R)-6-amino-1-isopropyl-7-(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) 0.40 3.61 -53.07 3 4 1 61 248.35 2 ↓
Hi High (pH 8-9.5) 0.40 3.3 -6.24 2 4 0 59 247.342 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-isopropyl-7-(4-pyridyl)azepan-2-one (6S,7S)-6-amino-1-isopropyl-7-(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) 0.40 3.96 -64.33 3 4 1 61 248.35 2 ↓
Hi High (pH 8-9.5) 0.40 3.6 -6.85 2 4 0 59 247.342 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-1-tert-butyl-7-(4-pyridyl)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) 0.91 4.19 -64.12 3 4 1 61 262.377 2 ↓
Hi High (pH 8-9.5) 0.91 3.88 -7.01 2 4 0 59 261.369 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-tert-butyl-7-(4-pyridyl)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) 0.91 3.11 -53.95 3 4 1 61 262.377 2 ↓
Hi High (pH 8-9.5) 0.91 2.88 -6.89 2 4 0 59 261.369 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-tert-butyl-7-(4-pyridyl)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) 0.91 3.4 -54.48 3 4 1 61 262.377 2 ↓
Hi High (pH 8-9.5) 0.91 3.08 -6.58 2 4 0 59 261.369 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-tert-butyl-7-(4-pyridyl)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) 0.91 4.16 -64.24 3 4 1 61 262.377 2 ↓
Hi High (pH 8-9.5) 0.91 3.82 -6.92 2 4 0 59 261.369 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-1-isobutyl-7-(4-pyridyl)azepan-2-one (6R,7R)-6-amino-1-isobutyl-7-(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) 0.85 4.91 -65.56 3 4 1 61 262.377 3 ↓
Hi High (pH 8-9.5) 0.85 4.44 -7.82 2 4 0 59 261.369 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-isobutyl-7-(4-pyridyl)azepan-2-one (6R,7S)-6-amino-1-isobutyl-7-(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) 0.85 4.61 -53.45 3 4 1 61 262.377 3 ↓
Hi High (pH 8-9.5) 0.85 4.36 -7.61 2 4 0 59 261.369 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-isobutyl-7-(4-pyridyl)azepan-2-one (6S,7R)-6-amino-1-isobutyl-7-(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) 0.85 4.5 -54.63 3 4 1 61 262.377 3 ↓
Hi High (pH 8-9.5) 0.85 4.19 -7.07 2 4 0 59 261.369 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-isobutyl-7-(4-pyridyl)azepan-2-one (6S,7S)-6-amino-1-isobutyl-7-(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) 0.85 5.03 -65.84 3 4 1 61 262.377 3 ↓
Hi High (pH 8-9.5) 0.85 4.71 -7.27 2 4 0 59 261.369 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-1-(2-methoxyethyl)-7-(4-pyridyl)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) -0.29 2.87 -58.88 3 5 1 70 264.349 4 ↓
Hi High (pH 8-9.5) -0.29 2.66 -7.27 2 5 0 68 263.341 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-(2-methoxyethyl)-7-(4-pyridyl)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) -0.29 2.89 -56.12 3 5 1 70 264.349 4 ↓
Hi High (pH 8-9.5) -0.29 2.62 -10.23 2 5 0 68 263.341 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-(2-methoxyethyl)-7-(4-pyridyl)azepan-2-one (6S,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) -0.29 2.27 -51.81 3 5 1 70 264.349 4 ↓
Hi High (pH 8-9.5) -0.29 1.96 -7.1 2 5 0 68 263.341 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-(2-methoxyethyl)-7-(4-pyridyl)azepan-2-one (6S,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) -0.29 2.46 -61.35 3 5 1 70 264.349 4 ↓
Hi High (pH 8-9.5) -0.29 2.08 -6.67 2 5 0 68 263.341 4 ↓

Parameters Provided:

ring.id = 461772
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 = 461772 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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