ID: ALA3763405

Max Phase: Preclinical

Molecular Formula: C33H40ClN5O4

Molecular Weight: 606.17

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2ncnc(Nc3ccc(C(=O)NC45CC6CC(CC(C6)C4)C5)c(Cl)c3)c2cc1OCCCN1CCOCC1

Standard InChI:  InChI=1S/C33H40ClN5O4/c1-41-29-16-28-26(15-30(29)43-8-2-5-39-6-9-42-10-7-39)31(36-20-35-28)37-24-3-4-25(27(34)14-24)32(40)38-33-17-21-11-22(18-33)13-23(12-21)19-33/h3-4,14-16,20-23H,2,5-13,17-19H2,1H3,(H,38,40)(H,35,36,37)

Standard InChI Key:  GLDIGKHKFSWTRF-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: 606.17

Molecular Weight (Monoisotopic): 605.2769

AlogP: 5.84

#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:

CX Basic pKa: 6.84

CX LogP: 4.77

CX LogD: 4.67

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.28

Np Likeness Score: -1.36

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