ID: ALA2409836

Max Phase: Preclinical

Molecular Formula: C18H16ClF4N3O3

Molecular Weight: 397.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2ncnc(Nc3cccc(C(F)(F)F)c3F)c2c(OC)c1OC.Cl

Standard InChI:  InChI=1S/C18H15F4N3O3.ClH/c1-26-12-7-11-13(16(28-3)15(12)27-2)17(24-8-23-11)25-10-6-4-5-9(14(10)19)18(20,21)22;/h4-8H,1-3H3,(H,23,24,25);1H

Standard InChI Key:  TZIYDPIACVWFDQ-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: 397.33

Molecular Weight (Monoisotopic): 397.1050

AlogP: 4.56

#Rotatable Bonds: 5

Polar Surface Area: 65.50

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.42

CX Basic pKa: 5.26

CX LogP: 4.01

CX LogD: 4.00

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.64

Np Likeness Score: -0.80

References

1. Zhang Y, Jin L, Xiang H, Wu J, Wang P, Hu D, Xue W, Yang S..  (2013)  Synthesis and anticancer activities of 5,6,7-trimethoxy-N-phenyl(ethyl)-4-aminoquinazoline derivatives.,  66  [PMID:23811258] [10.1016/j.ejmech.2013.05.043]

Source

Source(1):

• Scientific Literature