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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-1-methyl-7-(3-pyridyl)azepan-2-one (6R,7R)-6-amino-1-methyl-7-(3-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) -0.22 2.28 -66.85 3 4 1 61 220.296 1 ↓
Hi High (pH 8-9.5) -0.22 1.95 -10.1 2 4 0 59 219.288 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-methyl-7-(3-pyridyl)azepan-2-one (6R,7S)-6-amino-1-methyl-7-(3-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) -0.22 2.26 -52.31 3 4 1 61 220.296 1 ↓
Hi High (pH 8-9.5) -0.22 2.77 -10.24 2 4 0 59 219.288 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-methyl-7-(3-pyridyl)azepan-2-one (6S,7R)-6-amino-1-methyl-7-(3-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) -0.22 2.14 -53.27 3 4 1 61 220.296 1 ↓
Hi High (pH 8-9.5) -0.22 2.64 -9.53 2 4 0 59 219.288 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-methyl-7-(3-pyridyl)azepan-2-one (6S,7S)-6-amino-1-methyl-7-(3-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) -0.22 2.27 -66.87 3 4 1 61 220.296 1 ↓
Hi High (pH 8-9.5) -0.22 2.03 -9.73 2 4 0 59 219.288 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-1-ethyl-7-(3-pyridyl)azepan-2-one (6R,7R)-6-amino-1-ethyl-7-(3-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) 0.16 3.57 -67.43 3 4 1 61 234.323 2 ↓
Hi High (pH 8-9.5) 0.16 3.22 -7.54 2 4 0 59 233.315 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-ethyl-7-(3-pyridyl)azepan-2-one (6R,7S)-6-amino-1-ethyl-7-(3-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) 0.16 3.17 -52.46 3 4 1 61 234.323 2 ↓
Hi High (pH 8-9.5) 0.16 2.92 -7.78 2 4 0 59 233.315 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-ethyl-7-(3-pyridyl)azepan-2-one (6S,7R)-6-amino-1-ethyl-7-(3-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) 0.16 3.04 -53.41 3 4 1 61 234.323 2 ↓
Hi High (pH 8-9.5) 0.16 2.73 -7.69 2 4 0 59 233.315 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-ethyl-7-(3-pyridyl)azepan-2-one (6S,7S)-6-amino-1-ethyl-7-(3-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) 0.16 3.09 -61.07 3 4 1 61 234.323 2 ↓
Hi High (pH 8-9.5) 0.16 2.79 -7.34 2 4 0 59 233.315 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-1-propyl-7-(3-pyridyl)azepan-2-one (6R,7R)-6-amino-1-propyl-7-(3-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) 0.66 4.33 -67.95 3 4 1 61 248.35 3 ↓
Hi High (pH 8-9.5) 0.66 3.98 -7.38 2 4 0 59 247.342 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-propyl-7-(3-pyridyl)azepan-2-one (6R,7S)-6-amino-1-propyl-7-(3-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) 0.66 3.94 -52.49 3 4 1 61 248.35 3 ↓
Hi High (pH 8-9.5) 0.66 3.68 -7.64 2 4 0 59 247.342 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-propyl-7-(3-pyridyl)azepan-2-one (6S,7R)-6-amino-1-propyl-7-(3-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) 0.66 3.8 -53.47 3 4 1 61 248.35 3 ↓
Hi High (pH 8-9.5) 0.66 3.49 -7.62 2 4 0 59 247.342 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-propyl-7-(3-pyridyl)azepan-2-one (6S,7S)-6-amino-1-propyl-7-(3-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) 0.66 3.82 -61.21 3 4 1 61 248.35 3 ↓
Hi High (pH 8-9.5) 0.66 3.52 -7.18 2 4 0 59 247.342 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-1-isopropyl-7-(3-pyridyl)azepan-2-one (6R,7R)-6-amino-1-isopropyl-7-(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) 0.45 3.76 -66.54 3 4 1 61 248.35 2 ↓
Hi High (pH 8-9.5) 0.45 3.46 -8.32 2 4 0 59 247.342 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-isopropyl-7-(3-pyridyl)azepan-2-one (6R,7S)-6-amino-1-isopropyl-7-(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) 0.45 3.47 -52.06 3 4 1 61 248.35 2 ↓
Hi High (pH 8-9.5) 0.45 3.27 -8.04 2 4 0 59 247.342 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-isopropyl-7-(3-pyridyl)azepan-2-one (6S,7R)-6-amino-1-isopropyl-7-(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) 0.45 3.49 -52.23 3 4 1 61 248.35 2 ↓
Hi High (pH 8-9.5) 0.45 3.17 -6.4 2 4 0 59 247.342 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-isopropyl-7-(3-pyridyl)azepan-2-one (6S,7S)-6-amino-1-isopropyl-7-(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) 0.45 3.76 -66.41 3 4 1 61 248.35 2 ↓
Hi High (pH 8-9.5) 0.45 3.53 -6.41 2 4 0 59 247.342 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-1-tert-butyl-7-(3-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) 0.96 4.01 -66.44 3 4 1 61 262.377 2 ↓
Hi High (pH 8-9.5) 0.96 3.68 -8.58 2 4 0 59 261.369 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-tert-butyl-7-(3-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) 0.96 2.88 -51.95 3 4 1 61 262.377 2 ↓
Hi High (pH 8-9.5) 0.96 2.69 -7.49 2 4 0 59 261.369 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-tert-butyl-7-(3-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) 0.96 3.15 -52.75 3 4 1 61 262.377 2 ↓
Hi High (pH 8-9.5) 0.96 2.85 -6.74 2 4 0 59 261.369 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-tert-butyl-7-(3-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) 0.96 3.99 -66.5 3 4 1 61 262.377 2 ↓
Hi High (pH 8-9.5) 0.96 3.77 -6.4 2 4 0 59 261.369 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-1-isobutyl-7-(3-pyridyl)azepan-2-one (6R,7R)-6-amino-1-isobutyl-7-(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) 0.90 4.79 -67.75 3 4 1 61 262.377 3 ↓
Hi High (pH 8-9.5) 0.90 4.26 -7.14 2 4 0 59 261.369 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-isobutyl-7-(3-pyridyl)azepan-2-one (6R,7S)-6-amino-1-isobutyl-7-(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) 0.90 4.42 -52.48 3 4 1 61 262.377 3 ↓
Hi High (pH 8-9.5) 0.90 4.23 -8.52 2 4 0 59 261.369 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-isobutyl-7-(3-pyridyl)azepan-2-one (6S,7R)-6-amino-1-isobutyl-7-(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) 0.90 4.36 -54 3 4 1 61 262.377 3 ↓
Hi High (pH 8-9.5) 0.90 4.05 -7.55 2 4 0 59 261.369 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-isobutyl-7-(3-pyridyl)azepan-2-one (6S,7S)-6-amino-1-isobutyl-7-(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) 0.90 4.89 -67.89 3 4 1 61 262.377 3 ↓
Hi High (pH 8-9.5) 0.90 4.66 -6.66 2 4 0 59 261.369 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-1-(2-methoxyethyl)-7-(3-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) -0.24 2.76 -60.7 3 5 1 70 264.349 4 ↓
Hi High (pH 8-9.5) -0.24 2.54 -7.73 2 5 0 68 263.341 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-(2-methoxyethyl)-7-(3-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) -0.24 2.73 -55.12 3 5 1 70 264.349 4 ↓
Hi High (pH 8-9.5) -0.24 2.49 -11.03 2 5 0 68 263.341 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-(2-methoxyethyl)-7-(3-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) -0.24 2.14 -50.74 3 5 1 70 264.349 4 ↓
Hi High (pH 8-9.5) -0.24 1.82 -7.14 2 5 0 68 263.341 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-(2-methoxyethyl)-7-(3-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) -0.24 2.39 -57.59 3 5 1 70 264.349 4 ↓
Hi High (pH 8-9.5) -0.24 2.08 -6.6 2 5 0 68 263.341 4 ↓

Parameters Provided:

ring.id = 461778
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 = 461778 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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