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

ID: ALA4532101

Chembl Id: CHEMBL4532101

PubChem CID: 68204898

Max Phase: Preclinical

Molecular Formula: C23H17N5S

Molecular Weight: 395.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(-c2cccc3nc(-c4cncs4)nc(NCc4ccccn4)c23)cc1

Standard InChI:  InChI=1S/C23H17N5S/c1-2-7-16(8-3-1)18-10-6-11-19-21(18)23(26-13-17-9-4-5-12-25-17)28-22(27-19)20-14-24-15-29-20/h1-12,14-15H,13H2,(H,26,27,28)

Standard InChI Key:  PWBWOYXKXHHDGJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4532101

   5-phenyl-N-(pyridin-2-ylmethyl)-2-(1,3-thiazol-5-yl)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: 395.49

Molecular Weight (Monoisotopic): 395.1205

AlogP: 5.43

#Rotatable Bonds: 5

Polar Surface Area: 63.59

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.68

CX LogP: 4.73

CX LogD: 4.73

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.43

Np Likeness Score: -1.39

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