ID: ALA4248633

Max Phase: Preclinical

Molecular Formula: C27H26F2N4O7S

Molecular Weight: 588.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ncc(-c2ccc3c(c2)N(CCC(=O)N2CCOCC2)C(=O)CO3)cc1NS(=O)(=O)c1ccc(F)cc1F

Standard InChI:  InChI=1S/C27H26F2N4O7S/c1-38-27-21(31-41(36,37)24-5-3-19(28)14-20(24)29)12-18(15-30-27)17-2-4-23-22(13-17)33(26(35)16-40-23)7-6-25(34)32-8-10-39-11-9-32/h2-5,12-15,31H,6-11,16H2,1H3

Standard InChI Key:  RUPWPUMRZOEKFM-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: 588.59

Molecular Weight (Monoisotopic): 588.1490

AlogP: 2.81

#Rotatable Bonds: 8

Polar Surface Area: 127.37

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.58

CX Basic pKa: 0.77

CX LogP: 1.39

CX LogD: 0.76

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.43

Np Likeness Score: -2.01

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