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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-methyl-7-(2-pyridyl)azepan-2-one (6R,7S)-6-amino-1-methyl-7-(2-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) -0.15 3.38 -50.46 3 4 1 61 220.296 1 ↓
Hi High (pH 8-9.5) -0.15 3.05 -6.68 2 4 0 59 219.288 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-1-methyl-7-(2-pyridyl)azepan-2-one (6R,7R)-6-amino-1-methyl-7-(2-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) -0.15 2.66 -47.79 3 4 1 61 220.296 1 ↓
Hi High (pH 8-9.5) -0.15 3.7 -6.32 2 4 0 59 219.288 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-methyl-7-(2-pyridyl)azepan-2-one (6S,7S)-6-amino-1-methyl-7-(2-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) -0.15 2.64 -48.09 3 4 1 61 220.296 1 ↓
Hi High (pH 8-9.5) -0.15 3.6 -8.24 2 4 0 59 219.288 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-methyl-7-(2-pyridyl)azepan-2-one (6S,7R)-6-amino-1-methyl-7-(2-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) -0.15 3.36 -50.56 3 4 1 61 220.296 1 ↓
Hi High (pH 8-9.5) -0.15 2.75 -7.23 2 4 0 59 219.288 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-ethyl-7-(2-pyridyl)azepan-2-one (6R,7S)-6-amino-1-ethyl-7-(2-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) 0.22 4.35 -50.71 3 4 1 61 234.323 2 ↓
Hi High (pH 8-9.5) 0.22 3.47 -8.83 2 4 0 59 233.315 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-1-ethyl-7-(2-pyridyl)azepan-2-one (6R,7R)-6-amino-1-ethyl-7-(2-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) 0.22 3.52 -48.48 3 4 1 61 234.323 2 ↓
Hi High (pH 8-9.5) 0.22 3.04 -9.13 2 4 0 59 233.315 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-ethyl-7-(2-pyridyl)azepan-2-one (6S,7S)-6-amino-1-ethyl-7-(2-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) 0.22 3.47 -48.34 3 4 1 61 234.323 2 ↓
Hi High (pH 8-9.5) 0.22 3.25 -8.05 2 4 0 59 233.315 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-ethyl-7-(2-pyridyl)azepan-2-one (6S,7R)-6-amino-1-ethyl-7-(2-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) 0.22 3.58 -50.84 3 4 1 61 234.323 2 ↓
Hi High (pH 8-9.5) 0.22 3 -6.68 2 4 0 59 233.315 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-propyl-7-(2-pyridyl)azepan-2-one (6R,7S)-6-amino-1-propyl-7-(2-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) 0.72 5.11 -51.13 3 4 1 61 248.35 3 ↓
Hi High (pH 8-9.5) 0.72 4.22 -8.82 2 4 0 59 247.342 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-1-propyl-7-(2-pyridyl)azepan-2-one (6R,7R)-6-amino-1-propyl-7-(2-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) 0.72 4.28 -48.67 3 4 1 61 248.35 3 ↓
Hi High (pH 8-9.5) 0.72 3.79 -9.09 2 4 0 59 247.342 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-propyl-7-(2-pyridyl)azepan-2-one (6S,7S)-6-amino-1-propyl-7-(2-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) 0.72 4.23 -48.51 3 4 1 61 248.35 3 ↓
Hi High (pH 8-9.5) 0.72 4.01 -8.06 2 4 0 59 247.342 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-propyl-7-(2-pyridyl)azepan-2-one (6S,7R)-6-amino-1-propyl-7-(2-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) 0.72 4.31 -50.96 3 4 1 61 248.35 3 ↓
Hi High (pH 8-9.5) 0.72 3.72 -6.51 2 4 0 59 247.342 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-isopropyl-7-(2-pyridyl)azepan-2-one (6R,7S)-6-amino-1-isopropyl-7-(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) 0.52 4.38 -49.75 3 4 1 61 248.35 2 ↓
Hi High (pH 8-9.5) 0.52 4.06 -4.98 2 4 0 59 247.342 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-1-isopropyl-7-(2-pyridyl)azepan-2-one (6R,7R)-6-amino-1-isopropyl-7-(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) 0.52 4.03 -46.68 3 4 1 61 248.35 2 ↓
Hi High (pH 8-9.5) 0.52 3.52 -7.57 2 4 0 59 247.342 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-isopropyl-7-(2-pyridyl)azepan-2-one (6S,7S)-6-amino-1-isopropyl-7-(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) 0.52 3.97 -46.97 3 4 1 61 248.35 2 ↓
Hi High (pH 8-9.5) 0.52 3.68 -6.57 2 4 0 59 247.342 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-isopropyl-7-(2-pyridyl)azepan-2-one (6S,7R)-6-amino-1-isopropyl-7-(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) 0.52 4.4 -49.79 3 4 1 61 248.35 2 ↓
Hi High (pH 8-9.5) 0.52 3.82 -5.72 2 4 0 59 247.342 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-tert-butyl-7-(2-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) 1.03 4.57 -49.79 3 4 1 61 262.377 2 ↓
Hi High (pH 8-9.5) 1.03 4.23 -5.02 2 4 0 59 261.369 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-1-tert-butyl-7-(2-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) 1.03 4.31 -48.91 3 4 1 61 262.377 2 ↓
Hi High (pH 8-9.5) 1.03 3.93 -7.93 2 4 0 59 261.369 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-tert-butyl-7-(2-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) 1.03 3.77 -49.34 3 4 1 61 262.377 2 ↓
Hi High (pH 8-9.5) 1.03 4.06 -6.99 2 4 0 59 261.369 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-tert-butyl-7-(2-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) 1.03 4.61 -49.73 3 4 1 61 262.377 2 ↓
Hi High (pH 8-9.5) 1.03 4.02 -5.78 2 4 0 59 261.369 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-isobutyl-7-(2-pyridyl)azepan-2-one (6R,7S)-6-amino-1-isobutyl-7-(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) 0.97 5.56 -51.01 3 4 1 61 262.377 3 ↓
Hi High (pH 8-9.5) 0.97 4.62 -9.18 2 4 0 59 261.369 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-1-isobutyl-7-(2-pyridyl)azepan-2-one (6R,7R)-6-amino-1-isobutyl-7-(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) 0.97 4.94 -47.87 3 4 1 61 262.377 3 ↓
Hi High (pH 8-9.5) 0.97 4.44 -8.36 2 4 0 59 261.369 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-isobutyl-7-(2-pyridyl)azepan-2-one (6S,7S)-6-amino-1-isobutyl-7-(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) 0.97 4.65 -48.95 3 4 1 61 262.377 3 ↓
Hi High (pH 8-9.5) 0.97 4.35 -7.97 2 4 0 59 261.369 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-isobutyl-7-(2-pyridyl)azepan-2-one (6S,7R)-6-amino-1-isobutyl-7-(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) 0.97 5.58 -50.94 3 4 1 61 262.377 3 ↓
Hi High (pH 8-9.5) 0.97 4.98 -6 2 4 0 59 261.369 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-6-amino-1-(2-methoxyethyl)-7-(2-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) -0.17 3.54 -45.69 3 5 1 70 264.349 4 ↓
Hi High (pH 8-9.5) -0.17 2.86 -7.85 2 5 0 68 263.341 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-6-amino-1-(2-methoxyethyl)-7-(2-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) -0.17 3.18 -50.44 3 5 1 70 264.349 4 ↓
Hi High (pH 8-9.5) -0.17 2.66 -10.84 2 5 0 68 263.341 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-6-amino-1-(2-methoxyethyl)-7-(2-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) -0.17 2.55 -45.62 3 5 1 70 264.349 4 ↓
Hi High (pH 8-9.5) -0.17 2.26 -7.4 2 5 0 68 263.341 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-6-amino-1-(2-methoxyethyl)-7-(2-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) -0.17 3.68 -59.34 3 5 1 70 264.349 4 ↓
Hi High (pH 8-9.5) -0.17 3.33 -7.35 2 5 0 68 263.341 4 ↓

Parameters Provided:

ring.id = 461795
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 = 461795 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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