ID: ALA4443183

Max Phase: Preclinical

Molecular Formula: C23H18N6

Molecular Weight: 378.44

Molecule Type: Unknown

Representations

Canonical SMILES:  c1ccc(-c2cccc3nc(-c4cn[nH]c4)nc(NCc4ccccn4)c23)cc1

Standard InChI:  InChI=1S/C23H18N6/c1-2-7-16(8-3-1)19-10-6-11-20-21(19)23(25-15-18-9-4-5-12-24-18)29-22(28-20)17-13-26-27-14-17/h1-14H,15H2,(H,26,27)(H,25,28,29)

Standard InChI Key:  YUGSWQGWTYIQDE-UHFFFAOYSA-N

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

Properties

Molecular Weight: 378.44

Molecular Weight (Monoisotopic): 378.1593

AlogP: 4.69

#Rotatable Bonds: 5

Polar Surface Area: 79.38

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.18

CX Basic pKa: 4.24

CX LogP: 4.58

CX LogD: 4.58

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.46

Np Likeness Score: -1.58

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