ID: ALA3814824

Max Phase: Preclinical

Molecular Formula: C29H29N9O2

Molecular Weight: 535.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(CCN5CCOCC5)c4)cnc3N)nc3ccccc32)c1

Standard InChI:  InChI=1S/C29H29N9O2/c1-2-26(39)33-21-6-5-7-22(16-21)38-25-9-4-3-8-23(25)35-29(38)27-28(30)31-18-24(34-27)20-17-32-37(19-20)11-10-36-12-14-40-15-13-36/h2-9,16-19H,1,10-15H2,(H2,30,31)(H,33,39)

Standard InChI Key:  AHQYTULCADSYLZ-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: 535.61

Molecular Weight (Monoisotopic): 535.2444

AlogP: 3.38

#Rotatable Bonds: 8

Polar Surface Area: 129.01

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: 6.92

CX LogP: 3.14

CX LogD: 3.01

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.29

Np Likeness Score: -1.61

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