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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-(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-[(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-[(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-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-[(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

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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-[(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 ↓

Parameters Provided:

ring.id = 27533
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 = 27533 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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