N'-(biphenyl-4-ylmethylene)-3,4-dihydro-2H-benzo[b][1,4]dioxepine-7-carbohydrazide

ID: ALA4105238

Chembl Id: CHEMBL4105238

PubChem CID: 137657672

Max Phase: Preclinical

Molecular Formula: C23H20N2O3

Molecular Weight: 372.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(N/N=C/c1ccc(-c2ccccc2)cc1)c1ccc2c(c1)OCCCO2

Standard InChI:  InChI=1S/C23H20N2O3/c26-23(20-11-12-21-22(15-20)28-14-4-13-27-21)25-24-16-17-7-9-19(10-8-17)18-5-2-1-3-6-18/h1-3,5-12,15-16H,4,13-14H2,(H,25,26)/b24-16+

Standard InChI Key:  DEXXGSYWCUBDIW-LFVJCYFKSA-N

Alternative Forms

1. Parent:

   

   ALA4105238

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 372.42

Molecular Weight (Monoisotopic): 372.1474

AlogP: 4.28

#Rotatable Bonds: 4

Polar Surface Area: 59.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.34

CX Basic pKa: 1.78

CX LogP: 4.18

CX LogD: 4.18

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.55

Np Likeness Score: -1.25

References

1.  (2016)  7  (10): [10.1039/C6MD00263C]

Source

Source(1):

• Scientific Literature