UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5,6-dimethyl-pyridazine-4-carbonitrile 3-(3,5-dihydro-2H-1,4-benzoxazep…

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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) 2.40 7.74 -10.19 0 5 0 62 280.331 1 ↓

Analogs

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Popular Name: [3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5,6-dimethyl-pyridazin-4-yl]methanamine [3-(3,5-dihydro-2H-1,4-benzoxaze…

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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) 1.83 5.53 -65.24 3 5 1 66 285.371 2 ↓
Mid Mid (pH 6-8) 1.83 5.09 -12.54 2 5 0 64 284.363 2 ↓

Analogs

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Popular Name: [6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridazin-3-yl]methanol [6-(3,5-dihydro-2H-1,4-benzoxaze…

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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) 1.31 3.6 -11.75 1 5 0 58 257.293 2 ↓

Analogs

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Popular Name: 4-[6-(chloromethyl)pyridazin-3-yl]-3,5-dihydro-2H-1,4-benzoxazepine 4-[6-(chloromethyl)pyridazin-3-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) 2.55 7.37 -12.06 0 4 0 38 275.739 2 ↓

Analogs

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Popular Name: 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridazine-3-carboxylic 6-(3,5-dihydro-2H-1,4-benzoxazep…

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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) 1.54 6.71 -55.79 0 6 -1 78 270.268 2 ↓

Analogs

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Popular Name: [6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridazin-3-yl]methanamine [6-(3,5-dihydro-2H-1,4-benzoxaze…

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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) 1.16 4.14 -51.08 3 5 1 66 257.317 2 ↓
Mid Mid (pH 6-8) 1.16 3.74 -13.06 2 5 0 64 256.309 2 ↓

Analogs

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Popular Name: 1-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridazin-3-yl]-N-methyl-methanamine 1-[6-(3,5-dihydro-2H-1,4-benzoxa…

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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) 1.53 6.02 -45.72 2 5 1 55 271.344 3 ↓
Hi High (pH 8-9.5) 1.53 4.58 -10.84 1 5 0 50 270.336 3 ↓

Analogs

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Popular Name: N-[[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridazin-3-yl]methyl]ethanamine N-[[6-(3,5-dihydro-2H-1,4-benzox…

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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) 1.90 6.88 -44.84 2 5 1 55 285.371 4 ↓
Hi High (pH 8-9.5) 1.90 5.51 -10.63 1 5 0 50 284.363 4 ↓

Analogs

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Popular Name: 4-(6-chloropyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine 4-(6-chloropyridazin-3-yl)-3,5-d…

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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) 2.92 6.62 -11.34 0 4 0 38 261.712 1 ↓

Parameters Provided:

ring.id = 179475
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 = 179475 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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