ID: ALA4244138

Max Phase: Preclinical

Molecular Formula: C26H27F2N5O5S

Molecular Weight: 559.60

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C26H27F2N5O5S/c1-37-26-22(31-39(35,36)24-5-3-19(27)14-20(24)28)13-18(15-29-26)17-2-4-23-21(12-17)30-25(16-38-23)33-8-6-32(7-9-33)10-11-34/h2-5,12-15,31,34H,6-11,16H2,1H3

Standard InChI Key:  AYLFHWUEPMXQPS-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: 559.60

Molecular Weight (Monoisotopic): 559.1701

AlogP: 2.87

#Rotatable Bonds: 7

Polar Surface Area: 116.59

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.48

CX Basic pKa: 7.26

CX LogP: 1.19

CX LogD: 1.17

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.45

Np Likeness Score: -1.40

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