ID: ALA4246422

Max Phase: Preclinical

Molecular Formula: C27H20F3N3O5S

Molecular Weight: 555.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ncc(-c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)CO3)cc1NS(=O)(=O)c1ccc(F)cc1F

Standard InChI:  InChI=1S/C27H20F3N3O5S/c1-37-27-22(32-39(35,36)25-9-7-20(29)12-21(25)30)10-18(13-31-27)17-4-8-24-23(11-17)33(26(34)15-38-24)14-16-2-5-19(28)6-3-16/h2-13,32H,14-15H2,1H3

Standard InChI Key:  HLEUGVRJCJSRHC-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: 555.53

Molecular Weight (Monoisotopic): 555.1076

AlogP: 4.90

#Rotatable Bonds: 7

Polar Surface Area: 97.83

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.58

CX Basic pKa: 0.77

CX LogP: 4.13

CX LogD: 3.49

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.35

Np Likeness Score: -1.76

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