N-(6-((4-chlorobenzyl)amino)-9H-purin-2-yl)benzamide

ID: ALA4474543

Chembl Id: CHEMBL4474543

PubChem CID: 155537212

Max Phase: Preclinical

Molecular Formula: C19H15ClN6O

Molecular Weight: 378.82

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1nc(NCc2ccc(Cl)cc2)c2nc[nH]c2n1)c1ccccc1

Standard InChI:  InChI=1S/C19H15ClN6O/c20-14-8-6-12(7-9-14)10-21-16-15-17(23-11-22-15)25-19(24-16)26-18(27)13-4-2-1-3-5-13/h1-9,11H,10H2,(H3,21,22,23,24,25,26,27)

Standard InChI Key:  AWCUPFZRRVAXMM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4474543

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 378.82

Molecular Weight (Monoisotopic): 378.0996

AlogP: 3.87

#Rotatable Bonds: 5

Polar Surface Area: 95.59

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.63

CX Basic pKa: 2.89

CX LogP: 3.87

CX LogD: 3.87

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.49

Np Likeness Score: -1.32

References

1. Wang X, He Q, Wu K, Guo T, Du X, Zhang H, Fang L, Zheng N, Zhang Q, Ye F..  (2019)  Design, synthesis and activity of novel 2,6-disubstituted purine derivatives, potential small molecule inhibitors of signal transducer and activator of transcription 3.,  179  [PMID:31254923] [10.1016/j.ejmech.2019.06.017]

Source

Source(1):

• Scientific Literature