ID: ALA3765789

Max Phase: Preclinical

Molecular Formula: C33H41N5O4

Molecular Weight: 571.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2ncnc(Nc3cccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c3)c2cc1OCCCN1CCOCC1

Standard InChI:  InChI=1S/C33H41N5O4/c1-40-29-17-28-27(16-30(29)42-9-3-6-38-7-10-41-11-8-38)31(35-21-34-28)36-25-4-2-5-26(15-25)37-32(39)33-18-22-12-23(19-33)14-24(13-22)20-33/h2,4-5,15-17,21-24H,3,6-14,18-20H2,1H3,(H,37,39)(H,34,35,36)

Standard InChI Key:  PPURPCBFUCBUMT-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: 571.72

Molecular Weight (Monoisotopic): 571.3159

AlogP: 5.64

#Rotatable Bonds: 10

Polar Surface Area: 97.84

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.76

CX Basic pKa: 6.84

CX LogP: 4.85

CX LogD: 4.74

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.30

Np Likeness Score: -1.26

References

1. Yu H, Li Y, Ge Y, Song Z, Wang C, Huang S, Jin Y, Han X, Zhen Y, Liu K, Zhou Y, Ma X..  (2016)  Novel 4-anilinoquinazoline derivatives featuring an 1-adamantyl moiety as potent EGFR inhibitors with enhanced activity against NSCLC cell lines.,  110  [PMID:26829280] [10.1016/j.ejmech.2016.01.045]

Source

Source(1):

• Scientific Literature