ID: ALA3815124

Max Phase: Preclinical

Molecular Formula: C30H29N9O2

Molecular Weight: 547.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C(C)=O)CC5)c4)cnc3N)nc3ccccc32)c1

Standard InChI:  InChI=1S/C30H29N9O2/c1-3-27(41)34-21-7-6-8-23(15-21)39-26-10-5-4-9-24(26)36-30(39)28-29(31)32-17-25(35-28)20-16-33-38(18-20)22-11-13-37(14-12-22)19(2)40/h3-10,15-18,22H,1,11-14H2,2H3,(H2,31,32)(H,34,41)

Standard InChI Key:  AJAYMEAWIMWBDE-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: 547.62

Molecular Weight (Monoisotopic): 547.2444

AlogP: 4.24

#Rotatable Bonds: 6

Polar Surface Area: 136.85

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 1.96

CX LogP: 2.59

CX LogD: 2.59

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.30

Np Likeness Score: -1.28

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