UCSF
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Analogs

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Popular Name: [4-[(1S)-1-(2,4-difluorophenyl)ethyl]-1,4-diazepan-1-yl]-(2-pyridyl)methanone [4-[(1S)-1-(2,4-difluorophenyl)e…

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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) 2.58 11.09 -45.15 1 4 1 38 346.401 3 ↓
Mid Mid (pH 6-8) 2.58 9.15 -9.5 0 4 0 36 345.393 3 ↓

Analogs

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Popular Name: [4-[(1R)-1-(2,4-difluorophenyl)ethyl]-1,4-diazepan-1-yl]-(2-pyridyl)methanone [4-[(1R)-1-(2,4-difluorophenyl)e…

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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) 2.58 11.2 -44.05 1 4 1 38 346.401 3 ↓
Mid Mid (pH 6-8) 2.58 9.77 -9.48 0 4 0 36 345.393 3 ↓

Analogs

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Popular Name: [4-[(2-chloro-6-fluoro-phenyl)methyl]-1,4-diazepan-1-yl]-(2-pyridyl)methanone [4-[(2-chloro-6-fluoro-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) 2.51 10.89 -34.69 1 4 1 38 348.829 3 ↓
Mid Mid (pH 6-8) 2.51 9.04 -9.71 0 4 0 36 347.821 3 ↓

Analogs

37038812
37038812
37038813
37038813

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Popular Name: (4-benzyl-1,4-diazepan-1-yl)-(2-pyridyl)methanone (4-benzyl-1,4-diazepan-1-yl)-(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) 1.77 10.38 -39.94 1 4 1 38 296.394 3 ↓
Hi High (pH 8-9.5) 1.77 8.57 -8.82 0 4 0 36 295.386 3 ↓

Parameters Provided:

ring.id = 405330
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 = 405330 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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