ID: ALA4244827

Max Phase: Preclinical

Molecular Formula: C24H32N4O6S

Molecular Weight: 504.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCS(=O)(=O)Nc1cc(-c2ccc3c(c2)N(CCN2CCOCC2)C(=O)CO3)cnc1OC

Standard InChI:  InChI=1S/C24H32N4O6S/c1-3-4-13-35(30,31)26-20-14-19(16-25-24(20)32-2)18-5-6-22-21(15-18)28(23(29)17-34-22)8-7-27-9-11-33-12-10-27/h5-6,14-16,26H,3-4,7-13,17H2,1-2H3

Standard InChI Key:  ILZGSFYGRSIBQZ-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: 504.61

Molecular Weight (Monoisotopic): 504.2043

AlogP: 2.36

#Rotatable Bonds: 10

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: 7.89

CX Basic pKa: 5.79

CX LogP: 1.13

CX LogD: 1.02

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.53

Np Likeness Score: -1.70

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