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Analogs

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Popular Name: 2-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N,N-diethyl-acetamide 2-[(3R)-4-benzyl-3-ethyl-5-oxo-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) 2.19 11.05 -45.79 1 5 1 45 346.495 7 ↓
Mid Mid (pH 6-8) 2.19 9.96 -14.23 0 5 0 44 345.487 7 ↓

Analogs

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Popular Name: 2-[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N,N-diethyl-acetamide 2-[(3S)-4-benzyl-3-ethyl-5-oxo-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) 2.19 10.48 -44.18 1 5 1 45 346.495 7 ↓
Mid Mid (pH 6-8) 2.19 8.46 -13.92 0 5 0 44 345.487 7 ↓

Analogs

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Popular Name: (3R)-4-benzyl-3-ethyl-1-hexanoyl-1,4-diazepan-5-one (3R)-4-benzyl-3-ethyl-1-hexanoyl…

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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) 3.86 11.18 -10.08 0 4 0 41 330.472 7 ↓

Analogs

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Popular Name: (3S)-4-benzyl-3-ethyl-1-hexanoyl-1,4-diazepan-5-one (3S)-4-benzyl-3-ethyl-1-hexanoyl…

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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) 3.86 11.16 -10.15 0 4 0 41 330.472 7 ↓

Analogs

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Popular Name: (3R)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1-methylsulfonyl-1,4-diazepan-5-one (3R)-4-[(4-fluorophenyl)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) 1.87 6.29 -13.59 0 5 0 58 342.436 4 ↓

Analogs

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Popular Name: (3S)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1-methylsulfonyl-1,4-diazepan-5-one (3S)-4-[(4-fluorophenyl)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) 1.87 5.89 -14.45 0 5 0 58 342.436 4 ↓

Analogs

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Popular Name: 2-[(3R)-4-[(4-fluorophenyl)methyl]-3-isopropyl-5-oxo-1,4-diazepan-1-yl]-2-oxo-acetamide 2-[(3R)-4-[(4-fluorophenyl)methy…

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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) 0.55 4.99 -10.57 2 6 0 84 335.379 4 ↓

Analogs

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Popular Name: 2-[(3S)-4-[(4-fluorophenyl)methyl]-3-isopropyl-5-oxo-1,4-diazepan-1-yl]-2-oxo-acetamide 2-[(3S)-4-[(4-fluorophenyl)methy…

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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) 0.55 5.01 -10.65 2 6 0 84 335.379 4 ↓

Analogs

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Popular Name: (3R)-1-(4-fluorobutyl)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one (3R)-1-(4-fluorobutyl)-4-[(4-flu…

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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) 3.34 11.88 -54.16 1 3 1 25 339.45 7 ↓

Analogs

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Popular Name: (3S)-1-(4-fluorobutyl)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one (3S)-1-(4-fluorobutyl)-4-[(4-flu…

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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) 3.34 11.1 -52.35 1 3 1 25 339.45 7 ↓

Analogs

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Popular Name: 4-[(5-fluoro-2-methoxy-phenyl)methyl]-1,4-diazepan-5-one 4-[(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 4.84 -54.04 2 4 1 46 253.297 3 ↓
Hi High (pH 8-9.5) 0.78 3.55 -10.62 1 4 0 42 252.289 3 ↓

Analogs

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Popular Name: (3R)-4-benzyl-3-ethyl-N,N-dimethyl-5-oxo-1,4-diazepane-1-sulfonamide (3R)-4-benzyl-3-ethyl-N,N-dimeth…

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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) 1.47 5.71 -12.56 0 6 0 61 339.461 5 ↓

Analogs

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Popular Name: (3S)-4-benzyl-3-ethyl-N,N-dimethyl-5-oxo-1,4-diazepane-1-sulfonamide (3S)-4-benzyl-3-ethyl-N,N-dimeth…

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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) 1.47 5.75 -12.49 0 6 0 61 339.461 5 ↓

Analogs

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Popular Name: (3R)-1-(2-aminoethyl)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one (3R)-1-(2-aminoethyl)-4-[(4-fluo…

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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) 1.30 4.82 -55.63 3 4 1 51 308.421 5 ↓
Lo Low (pH 4.5-6) 1.30 6.71 -138.68 4 4 2 52 309.429 5 ↓

Analogs

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Popular Name: (3S)-1-(2-aminoethyl)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one (3S)-1-(2-aminoethyl)-4-[(4-fluo…

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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) 1.30 4.89 -55.48 3 4 1 51 308.421 5 ↓
Lo Low (pH 4.5-6) 1.30 6.78 -139.05 4 4 2 52 309.429 5 ↓

Analogs

14962333
14962333

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Popular Name: 1-(2,2-dimethylpropyl)-4-(o-tolylmethyl)-1,4-diazepan-5-one 1-(2,2-dimethylpropyl)-4-(o-toly…

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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) 3.33 2.69 -49.27 1 3 1 25 289.443 4 ↓

Analogs

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Popular Name: 4-[(3-fluorophenyl)methyl]-1-pent-4-enoyl-1,4-diazepan-5-one 4-[(3-fluorophenyl)methyl]-1-pen…

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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) 2.11 1.81 -11.03 0 4 0 41 304.365 5 ↓

Analogs

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Popular Name: 4-[(3-fluorophenyl)methyl]-1-isopropyl-1,4-diazepan-5-one 4-[(3-fluorophenyl)methyl]-1-iso…

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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) 2.04 2.21 -45.21 1 3 1 25 265.352 3 ↓

Analogs

15935156
15935156
12474551
12474551

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Popular Name: 4-[(1S)-2-hydroxy-1-phenyl-ethyl]-1,4-diazepan-5-one 4-[(1S)-2-hydroxy-1-phenyl-ethyl…

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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) 0.18 2.63 -52.73 3 4 1 57 235.307 3 ↓
Hi High (pH 8-9.5) 0.18 1.34 -9.62 2 4 0 53 234.299 3 ↓

Analogs

15935029
15935029

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Popular Name: 4-[(1S)-2-hydroxy-1-phenyl-ethyl]-1-methyl-1,4-diazepan-5-one 4-[(1S)-2-hydroxy-1-phenyl-ethyl…

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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 4.84 -46.89 2 4 1 45 249.334 3 ↓

Parameters Provided:

ring.id = 28958
filter.purchasability = annotated
page.format = targets
page.num = 1

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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 = 28958 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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