UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[4-(methylamino)-2-pyridyl]methanone 3,5-dihydro-2H-1,4-benzoxazepin-…

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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) 1.67 5.67 -9.96 1 5 0 54 283.331 2 ↓
Mid Mid (pH 6-8) 1.67 5.68 -33.72 2 5 1 56 284.339 2 ↓

Analogs

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Popular Name: (6-amino-2-pyridyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone (6-amino-2-pyridyl)-(3,5-dihydro…

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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 5.62 -9.87 2 5 0 68 269.304 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[6-(methylamino)-2-pyridyl]methanone 3,5-dihydro-2H-1,4-benzoxazepin-…

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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) 1.67 6.73 -9.35 1 5 0 54 283.331 2 ↓

Analogs

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Popular Name: (6-amino-3-chloro-2-pyridyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone (6-amino-3-chloro-2-pyridyl)-(3,…

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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) 2.31 6.12 -10.73 2 5 0 68 303.749 1 ↓

Analogs

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Popular Name: (4-amino-2-pyridyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone (4-amino-2-pyridyl)-(3,5-dihydro…

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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) 0.89 4.71 -10.29 2 5 0 68 269.304 1 ↓
Lo Low (pH 4.5-6) 0.89 4.49 -36.55 3 5 1 70 270.312 1 ↓

Analogs

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Popular Name: 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(4-hydrazino-2-pyridyl)methanone 3,5-dihydro-2H-1,4-benzoxazepin-…

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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) 1.05 4.5 -10.06 3 6 0 80 284.319 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(6-hydrazino-2-pyridyl)methanone 3,5-dihydro-2H-1,4-benzoxazepin-…

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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) 1.06 5.44 -10.98 3 6 0 80 284.319 2 ↓

Parameters Provided:

ring.id = 333991
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 = 333991 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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