ID: ALA3814376

Max Phase: Preclinical

Molecular Formula: C30H31N9O

Molecular Weight: 533.64

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C30H31N9O/c1-3-27(40)34-21-8-7-9-23(16-21)39-26-11-6-5-10-24(26)36-30(39)28-29(31)32-18-25(35-28)20-17-33-38(19-20)22-12-14-37(4-2)15-13-22/h3,5-11,16-19,22H,1,4,12-15H2,2H3,(H2,31,32)(H,34,40)

Standard InChI Key:  YDTGVPJKAMOGRX-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: 533.64

Molecular Weight (Monoisotopic): 533.2652

AlogP: 4.71

#Rotatable Bonds: 7

Polar Surface Area: 119.78

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.28

CX LogP: 3.72

CX LogD: 1.84

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.29

Np Likeness Score: -1.35

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