ID: ALA4226989

Max Phase: Preclinical

Molecular Formula: C26H20F2N6O3S

Molecular Weight: 534.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ncc(-c2ccc3ncnc(NCc4ccncc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F

Standard InChI:  InChI=1S/C26H20F2N6O3S/c1-37-26-23(34-38(35,36)24-5-3-19(27)12-21(24)28)11-18(14-31-26)17-2-4-22-20(10-17)25(33-15-32-22)30-13-16-6-8-29-9-7-16/h2-12,14-15,34H,13H2,1H3,(H,30,32,33)

Standard InChI Key:  UHRZATOVFSVNGL-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: 534.55

Molecular Weight (Monoisotopic): 534.1286

AlogP: 4.79

#Rotatable Bonds: 8

Polar Surface Area: 118.99

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.60

CX Basic pKa: 5.19

CX LogP: 3.49

CX LogD: 3.00

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.29

Np Likeness Score: -1.72

References

1. Fan YH, Ding HW, Liu DD, Song HR, Xu YN, Wang J..  (2018)  Novel 4-aminoquinazoline derivatives induce growth inhibition, cell cycle arrest and apoptosis via PI3Kα inhibition.,  26  (8): [PMID:29475582] [10.1016/j.bmc.2018.02.015]

Source

Source(1):

• Scientific Literature