ID: ALA4239797

Max Phase: Preclinical

Molecular Formula: C28H24F2N4O6S

Molecular Weight: 582.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ncc(-c2ccc3c(c2)N(CCCn2ccccc2=O)C(=O)CO3)cc1NS(=O)(=O)c1ccc(F)cc1F

Standard InChI:  InChI=1S/C28H24F2N4O6S/c1-39-28-22(32-41(37,38)25-9-7-20(29)15-21(25)30)13-19(16-31-28)18-6-8-24-23(14-18)34(27(36)17-40-24)12-4-11-33-10-3-2-5-26(33)35/h2-3,5-10,13-16,32H,4,11-12,17H2,1H3

Standard InChI Key:  SXTQMACHLBBJDO-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: 582.59

Molecular Weight (Monoisotopic): 582.1385

AlogP: 3.81

#Rotatable Bonds: 9

Polar Surface Area: 119.83

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.58

CX Basic pKa: 0.77

CX LogP: 2.39

CX LogD: 1.75

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.32

Np Likeness Score: -1.96

References

1. Dong FD, Liu DD, Deng CL, Qin XC, Chen K, Wang J, Song HR, Ding HW..  (2018)  Design, synthesis and biological evaluation of novel series of 2H-benzo[b][1,4]oxazin-3(4H)-one and 2H-benzo[b][1,4]oxazine scaffold derivatives as PI3Kα inhibitors.,  26  (14): [PMID:29937355] [10.1016/j.bmc.2018.06.022]

Source

Source(1):

• Scientific Literature