ID: ALA4248387

Max Phase: Preclinical

Molecular Formula: C27H29F2N5O5S

Molecular Weight: 573.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ncc(-c2ccc3c(c2)N=C(N2CCN(CCCO)CC2)CO3)cc1NS(=O)(=O)c1ccc(F)cc1F

Standard InChI:  InChI=1S/C27H29F2N5O5S/c1-38-27-23(32-40(36,37)25-6-4-20(28)15-21(25)29)14-19(16-30-27)18-3-5-24-22(13-18)31-26(17-39-24)34-10-8-33(9-11-34)7-2-12-35/h3-6,13-16,32,35H,2,7-12,17H2,1H3

Standard InChI Key:  PNQPTSVCXHXCME-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: 573.62

Molecular Weight (Monoisotopic): 573.1857

AlogP: 3.26

#Rotatable Bonds: 8

Polar Surface Area: 116.59

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.53

CX Basic pKa: 7.53

CX LogP: 1.09

CX LogD: 1.13

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.42

Np Likeness Score: -1.34

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