ID: ALA3813947

Max Phase: Preclinical

Molecular Formula: C24H20N8O

Molecular Weight: 436.48

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C24H20N8O/c1-3-21(33)28-16-7-6-8-17(11-16)32-20-10-5-4-9-18(20)30-24(32)22-23(25)26-13-19(29-22)15-12-27-31(2)14-15/h3-14H,1H2,2H3,(H2,25,26)(H,28,33)

Standard InChI Key:  RXBOMLBFGCXYOP-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: 436.48

Molecular Weight (Monoisotopic): 436.1760

AlogP: 3.59

#Rotatable Bonds: 5

Polar Surface Area: 116.54

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.81

CX LogP: 3.34

CX LogD: 3.34

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.41

Np Likeness Score: -1.50

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