ID: ALA3763757

Max Phase: Preclinical

Molecular Formula: C32H40N4O6

Molecular Weight: 576.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCCOc1cc2ncnc(Nc3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c(OC)c3)c2cc1OCCOC

Standard InChI:  InChI=1S/C32H40N4O6/c1-38-6-8-41-28-14-24-26(15-29(28)42-9-7-39-2)33-19-34-30(24)35-23-4-5-25(27(13-23)40-3)36-31(37)32-16-20-10-21(17-32)12-22(11-20)18-32/h4-5,13-15,19-22H,6-12,16-18H2,1-3H3,(H,36,37)(H,33,34,35)

Standard InChI Key:  LAGOMBUWVFIOGF-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: 576.69

Molecular Weight (Monoisotopic): 576.2948

AlogP: 5.59

#Rotatable Bonds: 13

Polar Surface Area: 113.06

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.91

CX Basic pKa: 4.99

CX LogP: 4.73

CX LogD: 4.73

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.25

Np Likeness Score: -1.05

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