UCSF
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Analogs

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Popular Name: N-(1,1-dimethylpropyl)-2-[(7R)-5-oxo-7-phenyl-1,4-diazepan-1-yl]acetamide N-(1,1-dimethylpropyl)-2-[(7R)-5…

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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) 2.46 5.75 -40.36 3 5 1 63 318.441 5 ↓
Mid Mid (pH 6-8) 2.46 4.02 -8.48 2 5 0 61 317.433 5 ↓

Analogs

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Popular Name: N-(1,1-dimethylpropyl)-2-[(7S)-5-oxo-7-phenyl-1,4-diazepan-1-yl]acetamide N-(1,1-dimethylpropyl)-2-[(7S)-5…

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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) 2.46 5.75 -40.38 3 5 1 63 318.441 5 ↓
Mid Mid (pH 6-8) 2.46 4.03 -8.48 2 5 0 61 317.433 5 ↓

Analogs

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Popular Name: (7R)-1-(2-bromoallyl)-7-phenyl-1,4-diazepan-5-one (7R)-1-(2-bromoallyl)-7-phenyl-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) 2.27 4.19 -10.03 1 3 0 32 309.207 3 ↓
Lo Low (pH 4.5-6) 2.27 5.96 -50.2 2 3 1 34 310.215 3 ↓

Analogs

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Popular Name: (7S)-1-(2-bromoallyl)-7-phenyl-1,4-diazepan-5-one (7S)-1-(2-bromoallyl)-7-phenyl-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) 2.27 4.83 -7.18 1 3 0 32 309.207 3 ↓
Lo Low (pH 4.5-6) 2.27 6.62 -39.74 2 3 1 34 310.215 3 ↓

Analogs

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Popular Name: (7R)-1-(3-methylbut-2-enoyl)-7-phenyl-1,4-diazepan-5-one (7R)-1-(3-methylbut-2-enoyl)-7-p…

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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) 2.16 5.87 -12.42 1 4 0 49 272.348 2 ↓

Analogs

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Popular Name: (7S)-1-(3-methylbut-2-enoyl)-7-phenyl-1,4-diazepan-5-one (7S)-1-(3-methylbut-2-enoyl)-7-p…

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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) 2.16 5.85 -12.58 1 4 0 49 272.348 2 ↓

Analogs

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Popular Name: (7R)-1-pentanoyl-7-phenyl-1,4-diazepan-5-one (7R)-1-pentanoyl-7-phenyl-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) 2.43 6.16 -14.09 1 4 0 49 274.364 4 ↓

Analogs

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Popular Name: (7S)-1-pentanoyl-7-phenyl-1,4-diazepan-5-one (7S)-1-pentanoyl-7-phenyl-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) 2.43 6.15 -14.11 1 4 0 49 274.364 4 ↓

Analogs

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Popular Name: (7R)-1-(2-methylpropanoyl)-7-phenyl-1,4-diazepan-5-one (7R)-1-(2-methylpropanoyl)-7-phe…

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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 5.08 -13.82 1 4 0 49 260.337 2 ↓

Analogs

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Popular Name: (7S)-1-(2-methylpropanoyl)-7-phenyl-1,4-diazepan-5-one (7S)-1-(2-methylpropanoyl)-7-phe…

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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 5.11 -13.63 1 4 0 49 260.337 2 ↓

Analogs

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Popular Name: (7R)-1-[(2S)-2-methylsulfanylpropanoyl]-7-phenyl-1,4-diazepan-5-one (7R)-1-[(2S)-2-methylsulfanylpro…

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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) 1.37 5.49 -15.75 1 4 0 49 292.404 3 ↓

Analogs

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Popular Name: (7R)-1-[(2R)-2-methylsulfanylpropanoyl]-7-phenyl-1,4-diazepan-5-one (7R)-1-[(2R)-2-methylsulfanylpro…

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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) 1.37 5.54 -15.88 1 4 0 49 292.404 3 ↓

Analogs

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Popular Name: (7S)-1-[(2S)-2-methylsulfanylpropanoyl]-7-phenyl-1,4-diazepan-5-one (7S)-1-[(2S)-2-methylsulfanylpro…

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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) 1.37 5.47 -15.83 1 4 0 49 292.404 3 ↓

Analogs

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Popular Name: (7S)-1-[(2R)-2-methylsulfanylpropanoyl]-7-phenyl-1,4-diazepan-5-one (7S)-1-[(2R)-2-methylsulfanylpro…

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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) 1.37 5.51 -15.67 1 4 0 49 292.404 3 ↓

Analogs

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Popular Name: (7R)-7-phenyl-1-propylsulfonyl-1,4-diazepan-5-one (7R)-7-phenyl-1-propylsulfonyl-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) 1.42 3.27 -14.04 1 5 0 66 296.392 4 ↓

Analogs

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Popular Name: (7S)-7-phenyl-1-propylsulfonyl-1,4-diazepan-5-one (7S)-7-phenyl-1-propylsulfonyl-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) 1.42 2.83 -15.21 1 5 0 66 296.392 4 ↓

Parameters Provided:

ring.id = 26478
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 = 26478 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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