N2,N2-dimethyl-5-phenyl-N4-(pyridin-2-ylmethyl)quinazoline-2,4-diamine

ID: ALA4441179

Chembl Id: CHEMBL4441179

PubChem CID: 155515076

Max Phase: Preclinical

Molecular Formula: C22H21N5

Molecular Weight: 355.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1nc(NCc2ccccn2)c2c(-c3ccccc3)cccc2n1

Standard InChI:  InChI=1S/C22H21N5/c1-27(2)22-25-19-13-8-12-18(16-9-4-3-5-10-16)20(19)21(26-22)24-15-17-11-6-7-14-23-17/h3-14H,15H2,1-2H3,(H,24,25,26)

Standard InChI Key:  VNUXXZPZCAHSMA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4441179

   ---

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: 355.45

Molecular Weight (Monoisotopic): 355.1797

AlogP: 4.37

#Rotatable Bonds: 5

Polar Surface Area: 53.94

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.41

CX LogP: 4.51

CX LogD: 4.47

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.58

Np Likeness Score: -1.30

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