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Analogs

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Popular Name: (3R)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4-diazepan-5-o (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) 2.72 10.85 -52.39 1 5 1 43 387.523 5 ↓
Hi High (pH 8-9.5) 2.72 8.83 -12.96 0 5 0 41 386.515 5 ↓

Analogs

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Popular Name: (3S)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4-diazepan-5-o (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) 2.72 10.85 -51.21 1 5 1 43 387.523 5 ↓
Hi High (pH 8-9.5) 2.72 8.83 -11.75 0 5 0 41 386.515 5 ↓

Analogs

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Popular Name: (3R)-4-benzyl-3-ethyl-1-[[1-(2-hydroxyethyl)-3-methyl-pyrazol-4-yl]methyl]-1,4-diazepan-5-one (3R)-4-benzyl-3-ethyl-1-[[1-(2-h…

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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) 1.46 7.7 -52.83 2 6 1 63 371.505 7 ↓
Hi High (pH 8-9.5) 1.46 5.68 -13 1 6 0 62 370.497 7 ↓

Analogs

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Popular Name: (3S)-4-benzyl-3-ethyl-1-[[1-(2-hydroxyethyl)-3-methyl-pyrazol-4-yl]methyl]-1,4-diazepan-5-one (3S)-4-benzyl-3-ethyl-1-[[1-(2-h…

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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) 1.46 7.71 -53.53 2 6 1 63 371.505 7 ↓
Hi High (pH 8-9.5) 1.46 5.68 -12.82 1 6 0 62 370.497 7 ↓

Analogs

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Popular Name: (3R)-1-[(1-ethyl-5-methyl-pyrazol-4-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5 (3R)-1-[(1-ethyl-5-methyl-pyrazo…

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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) 2.87 11.44 -52.86 1 5 1 43 387.523 6 ↓
Hi High (pH 8-9.5) 2.87 9.39 -12.6 0 5 0 41 386.515 6 ↓

Analogs

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Popular Name: (3S)-1-[(1-ethyl-5-methyl-pyrazol-4-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5 (3S)-1-[(1-ethyl-5-methyl-pyrazo…

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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) 2.87 11.43 -83.02 1 5 0 43 387.523 6 ↓
Hi High (pH 8-9.5) 2.87 9.39 -12.61 0 5 0 41 386.515 6 ↓

Analogs

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Popular Name: 4-[[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]methyl]-1H-pyrazole-3-carboxylic 4-[[(3R)-4-benzyl-3-ethyl-5-oxo-…

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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) 1.61 8.92 -37.49 2 7 0 94 356.426 6 ↓
Hi High (pH 8-9.5) 1.61 6.46 -67.15 1 7 -1 92 355.418 6 ↓

Analogs

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Popular Name: 4-[[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]methyl]-1H-pyrazole-3-carboxylic 4-[[(3S)-4-benzyl-3-ethyl-5-oxo-…

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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) 1.61 9.51 -37.19 2 7 0 94 356.426 6 ↓
Hi High (pH 8-9.5) 1.61 7.97 -68.21 1 7 -1 92 355.418 6 ↓

Analogs

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Popular Name: (3R)-4-benzyl-3-ethyl-1-[(5-methyl-1-propyl-pyrazol-4-yl)methyl]-1,4-diazepan-5-one (3R)-4-benzyl-3-ethyl-1-[(5-meth…

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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) 2.97 11.79 -52.19 1 5 1 43 369.533 7 ↓
Hi High (pH 8-9.5) 2.97 9.74 -12.81 0 5 0 41 368.525 7 ↓

Analogs

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Popular Name: (3S)-4-benzyl-3-ethyl-1-[(5-methyl-1-propyl-pyrazol-4-yl)methyl]-1,4-diazepan-5-one (3S)-4-benzyl-3-ethyl-1-[(5-meth…

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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) 2.97 12.36 -52.37 1 5 1 43 369.533 7 ↓
Hi High (pH 8-9.5) 2.97 11.22 -13.1 0 5 0 41 368.525 7 ↓

Analogs

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Popular Name: 4-[(3-chlorophenyl)methyl]-1-[(1-ethyl-3-methyl-pyrazol-4-yl)methyl]-1,4-diazepan-5-one 4-[(3-chlorophenyl)methyl]-1-[(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) 2.25 1.21 -57.42 1 5 1 43 361.897 5 ↓

Analogs

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Popular Name: 4-[(2-chlorophenyl)methyl]-1-[(1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-5-one 4-[(2-chlorophenyl)methyl]-1-[(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) 1.85 1.08 -53.62 1 5 1 43 347.87 4 ↓

Analogs

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Popular Name: 1-[(1-ethyl-3-methyl-pyrazol-4-yl)methyl]-4-[(2-fluorophenyl)methyl]-1,4-diazepan-5-one 1-[(1-ethyl-3-methyl-pyrazol-4-y…

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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) 1.71 1.96 -53.73 1 5 1 43 345.442 5 ↓

Parameters Provided:

ring.id = 25846
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 = 25846 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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