ID: ALA3813817

Max Phase: Preclinical

Molecular Formula: C25H22N8O2

Molecular Weight: 466.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(CCO)c4)cnc3N)nc3ccccc32)c1

Standard InChI:  InChI=1S/C25H22N8O2/c1-2-22(35)29-17-6-5-7-18(12-17)33-21-9-4-3-8-19(21)31-25(33)23-24(26)27-14-20(30-23)16-13-28-32(15-16)10-11-34/h2-9,12-15,34H,1,10-11H2,(H2,26,27)(H,29,35)

Standard InChI Key:  KCMPEKMMIZIXJG-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 466.51

Molecular Weight (Monoisotopic): 466.1866

AlogP: 3.05

#Rotatable Bonds: 7

Polar Surface Area: 136.77

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.78

CX LogP: 2.65

CX LogD: 2.65

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.31

Np Likeness Score: -1.38

References

1. Hennessy EJ, Chuaqui C, Ashton S, Colclough N, Cross DA, Debreczeni JÉ, Eberlein C, Gingipalli L, Klinowska TC, Orme JP, Sha L, Wu X..  (2016)  Utilization of Structure-Based Design to Identify Novel, Irreversible Inhibitors of EGFR Harboring the T790M Mutation.,  7  (5): [PMID:27190603] [10.1021/acsmedchemlett.6b00058]

Source

Source(1):

• Scientific Literature