ID: ALA4247371

Max Phase: Preclinical

Molecular Formula: C24H29N5O5S

Molecular Weight: 499.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCS(=O)(=O)Nc1cc(-c2ccc3c(c2)N(CCCn2cccn2)C(=O)CO3)cnc1OC

Standard InChI:  InChI=1S/C24H29N5O5S/c1-3-4-13-35(31,32)27-20-14-19(16-25-24(20)33-2)18-7-8-22-21(15-18)29(23(30)17-34-22)12-6-11-28-10-5-9-26-28/h5,7-10,14-16,27H,3-4,6,11-13,17H2,1-2H3

Standard InChI Key:  ZHIFQZPMVOKZSY-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: 499.59

Molecular Weight (Monoisotopic): 499.1889

AlogP: 3.31

#Rotatable Bonds: 11

Polar Surface Area: 115.65

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.89

CX Basic pKa: 2.50

CX LogP: 1.62

CX LogD: 1.52

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.43

Np Likeness Score: -1.98

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