ID: ALA2409834

Max Phase: Preclinical

Molecular Formula: C18H15BrF3N3O3

Molecular Weight: 458.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2ncnc(Nc3cc(C(F)(F)F)ccc3Br)c2c(OC)c1OC

Standard InChI:  InChI=1S/C18H15BrF3N3O3/c1-26-13-7-12-14(16(28-3)15(13)27-2)17(24-8-23-12)25-11-6-9(18(20,21)22)4-5-10(11)19/h4-8H,1-3H3,(H,23,24,25)

Standard InChI Key:  XGWBAPIWXSRRDN-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: 458.23

Molecular Weight (Monoisotopic): 457.0249

AlogP: 5.18

#Rotatable Bonds: 5

Polar Surface Area: 65.50

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.32

CX LogP: 4.63

CX LogD: 4.63

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.57

Np Likeness Score: -0.89

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