ID: ALA4242016

Max Phase: Preclinical

Molecular Formula: C26H26F2N4O6S

Molecular Weight: 560.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ncc(-c2ccc3c(c2)N(CCN2CCOCC2)C(=O)CO3)cc1NS(=O)(=O)c1ccc(F)cc1F

Standard InChI:  InChI=1S/C26H26F2N4O6S/c1-36-26-21(30-39(34,35)24-5-3-19(27)14-20(24)28)12-18(15-29-26)17-2-4-23-22(13-17)32(25(33)16-38-23)7-6-31-8-10-37-11-9-31/h2-5,12-15,30H,6-11,16H2,1H3

Standard InChI Key:  XJLWOGVKWZNQKH-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: 560.58

Molecular Weight (Monoisotopic): 560.1541

AlogP: 2.89

#Rotatable Bonds: 8

Polar Surface Area: 110.30

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.64

CX Basic pKa: 5.73

CX LogP: 1.76

CX LogD: 1.41

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.45

Np Likeness Score: -2.00

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