ID: ALA3814819

Max Phase: Preclinical

Molecular Formula: C30H32N10O

Molecular Weight: 548.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(CCN5CCN(C)CC5)c4)cnc3N)nc3ccccc32)c1

Standard InChI:  InChI=1S/C30H32N10O/c1-3-27(41)34-22-7-6-8-23(17-22)40-26-10-5-4-9-24(26)36-30(40)28-29(31)32-19-25(35-28)21-18-33-39(20-21)16-15-38-13-11-37(2)12-14-38/h3-10,17-20H,1,11-16H2,2H3,(H2,31,32)(H,34,41)

Standard InChI Key:  LJPDEFDDANVUMG-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: 548.66

Molecular Weight (Monoisotopic): 548.2761

AlogP: 3.30

#Rotatable Bonds: 8

Polar Surface Area: 123.02

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.00

CX LogP: 3.20

CX LogD: 2.51

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.28

Np Likeness Score: -1.52

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