ID: ALA4237348

Max Phase: Preclinical

Molecular Formula: C24H26N4O5S

Molecular Weight: 482.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCS(=O)(=O)Nc1cc(-c2ccc3c(c2)N(Cc2ccncc2)C(=O)CO3)cnc1OC

Standard InChI:  InChI=1S/C24H26N4O5S/c1-3-4-11-34(30,31)27-20-12-19(14-26-24(20)32-2)18-5-6-22-21(13-18)28(23(29)16-33-22)15-17-7-9-25-10-8-17/h5-10,12-14,27H,3-4,11,15-16H2,1-2H3

Standard InChI Key:  CXQQPVMDLAIWEX-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: 482.56

Molecular Weight (Monoisotopic): 482.1624

AlogP: 3.62

#Rotatable Bonds: 9

Polar Surface Area: 110.72

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.89

CX Basic pKa: 5.02

CX LogP: 1.84

CX LogD: 1.73

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.50

Np Likeness Score: -1.52

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