UCSF
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Analogs

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Popular Name: N-[4-fluoro-2-nitro-5-(5-oxo-1,4-diazepan-1-yl)phenyl]acetamide N-[4-fluoro-2-nitro-5-(5-oxo-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) 0.48 2.97 -12.34 2 8 0 107 310.285 3 ↓

Analogs

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Popular Name: 1-[2-(aminomethyl)-5-chloro-phenyl]-1,4-diazepan-5-one 1-[2-(aminomethyl)-5-chloro-phen…

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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) 1.07 2.8 -52.88 4 4 1 60 254.741 2 ↓

Analogs

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Popular Name: 4-chloro-2-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide 4-chloro-2-(5-oxo-1,4-diazepan-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) 1.68 4.05 -15.18 3 4 0 58 283.784 2 ↓

Analogs

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Popular Name: 4-chloro-2-(5-oxo-1,4-diazepan-1-yl)benzonitrile 4-chloro-2-(5-oxo-1,4-diazepan-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) 1.64 4.9 -9.42 1 4 0 56 249.701 1 ↓

Analogs

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Popular Name: 1-[4-(aminomethyl)-2-chloro-phenyl]-1,4-diazepan-5-one 1-[4-(aminomethyl)-2-chloro-phen…

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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) 1.07 2.53 -53.87 4 4 1 60 254.741 2 ↓
Hi High (pH 8-9.5) 1.07 2.13 -7.45 3 4 0 58 253.733 2 ↓

Analogs

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Popular Name: 3-chloro-4-(5-oxo-1,4-diazepan-1-yl)benzonitrile 3-chloro-4-(5-oxo-1,4-diazepan-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) 1.64 4.89 -10.37 1 4 0 56 249.701 1 ↓

Analogs

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Popular Name: 3-chloro-4-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide 3-chloro-4-(5-oxo-1,4-diazepan-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) 1.68 3.71 -15.72 3 4 0 58 283.784 2 ↓

Analogs

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Popular Name: 4-amino-2-(5-oxo-1,4-diazepan-1-yl)benzoic 4-amino-2-(5-oxo-1,4-diazepan-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) 0.37 3.03 -58.58 3 6 -1 98 248.262 2 ↓
Lo Low (pH 4.5-6) 0.37 1.04 -13.32 4 6 0 96 249.27 2 ↓

Parameters Provided:

ring.id = 80248
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 = 80248 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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