ID: ALA3814884

Max Phase: Preclinical

Molecular Formula: C31H33N9O

Molecular Weight: 547.67

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C31H33N9O/c1-4-28(41)35-22-8-7-9-24(16-22)40-27-11-6-5-10-25(27)37-31(40)29-30(32)33-18-26(36-29)21-17-34-39(19-21)23-12-14-38(15-13-23)20(2)3/h4-11,16-20,23H,1,12-15H2,2-3H3,(H2,32,33)(H,35,41)

Standard InChI Key:  VAQTZTINFQWWJP-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: 547.67

Molecular Weight (Monoisotopic): 547.2808

AlogP: 5.10

#Rotatable Bonds: 7

Polar Surface Area: 119.78

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.56

CX LogP: 4.14

CX LogD: 2.00

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.27

Np Likeness Score: -1.33

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