2-chloro-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine

ID: ALA4483629

Chembl Id: CHEMBL4483629

Cas Number: 1272353-93-1

PubChem CID: 86670613

Max Phase: Preclinical

Molecular Formula: C20H15ClN4

Molecular Weight: 346.82

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Clc1nc(NCc2ccccn2)c2c(-c3ccccc3)cccc2n1

Standard InChI:  InChI=1S/C20H15ClN4/c21-20-24-17-11-6-10-16(14-7-2-1-3-8-14)18(17)19(25-20)23-13-15-9-4-5-12-22-15/h1-12H,13H2,(H,23,24,25)

Standard InChI Key:  JSYVMXAHYRRFOQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4483629

   2-chloro-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine

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: 346.82

Molecular Weight (Monoisotopic): 346.0985

AlogP: 4.96

#Rotatable Bonds: 4

Polar Surface Area: 50.70

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.39

CX LogP: 4.64

CX LogD: 4.64

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.53

Np Likeness Score: -1.28

References

1. Finlay HJ, Johnson JA, Lloyd JL, Jiang J, Neels J, Gunaga P, Banerjee A, Dhondi N, Chimalakonda A, Mandlekar S, Conder ML, Sale H, Xing D, Levesque P, Wexler RR..  (2016)  Discovery of 5-Phenyl-N-(pyridin-2-ylmethyl)-2-(pyrimidin-5-yl)quinazolin-4-amine as a Potent I Kur Inhibitor.,  7  (9): [PMID:27660686] [10.1021/acsmedchemlett.6b00117]

Source

Source(1):

• Scientific Literature