SID17509732

ID: ALA1985795

Chembl Id: CHEMBL1985795

PubChem CID: 20846827

Max Phase: Preclinical

Molecular Formula: C20H15ClN4O2

Molecular Weight: 378.82

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(N/N=C/c1ccncc1)c1cccc(NC(=O)c2ccc(Cl)cc2)c1

Standard InChI:  InChI=1S/C20H15ClN4O2/c21-17-6-4-15(5-7-17)19(26)24-18-3-1-2-16(12-18)20(27)25-23-13-14-8-10-22-11-9-14/h1-13H,(H,24,26)(H,25,27)/b23-13+

Standard InChI Key:  QFRBCSHYOSZRPV-YDZHTSKRSA-N

Alternative Forms

1. Parent:

   

   ALA1985795

   4-chloro-N-(3-{[(2E)-2-(pyridin-4-ylmethylene)hydrazino]carbonyl}phenyl)benzamide

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: 378.82

Molecular Weight (Monoisotopic): 378.0884

AlogP: 3.75

#Rotatable Bonds: 5

Polar Surface Area: 83.45

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.33

CX Basic pKa: 4.26

CX LogP: 3.44

CX LogD: 3.44

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.52

Np Likeness Score: -2.05

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays