ID: ALA3763796

Max Phase: Preclinical

Molecular Formula: C32H37N5O5

Molecular Weight: 571.68

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C32H37N5O5/c1-39-5-7-41-28-13-25-27(14-29(28)42-8-6-40-2)34-19-35-30(25)36-24-3-4-26(23(12-24)18-33)37-31(38)32-15-20-9-21(16-32)11-22(10-20)17-32/h3-4,12-14,19-22H,5-11,15-17H2,1-2H3,(H,37,38)(H,34,35,36)

Standard InChI Key:  YYNURGNEOVXFOP-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: 571.68

Molecular Weight (Monoisotopic): 571.2795

AlogP: 5.45

#Rotatable Bonds: 12

Polar Surface Area: 127.62

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.90

CX Basic pKa: 4.97

CX LogP: 4.75

CX LogD: 4.75

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.27

Np Likeness Score: -1.17

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