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

ID: ALA4089804

Chembl Id: CHEMBL4089804

PubChem CID: 137641910

Max Phase: Preclinical

Molecular Formula: C17H15N3O5

Molecular Weight: 341.32

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H15N3O5/c21-17(13-4-7-15-16(10-13)25-9-1-8-24-15)19-18-11-12-2-5-14(6-3-12)20(22)23/h2-7,10-11H,1,8-9H2,(H,19,21)/b18-11+

Standard InChI Key:  LKKYWPZNAZFSBA-WOJGMQOQSA-N

Alternative Forms

1. Parent:

   

   ALA4089804

   ---

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: 341.32

Molecular Weight (Monoisotopic): 341.1012

AlogP: 2.52

#Rotatable Bonds: 4

Polar Surface Area: 103.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.34

CX Basic pKa: 0.71

CX LogP: 2.48

CX LogD: 2.48

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.52

Np Likeness Score: -1.72

References

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

Source

Source(1):

• Scientific Literature