ID: ALA4243592

Max Phase: Preclinical

Molecular Formula: C25H34N4O6S

Molecular Weight: 518.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCS(=O)(=O)Nc1cc(-c2ccc3c(c2)N(CCCN2CCOCC2)C(=O)CO3)cnc1OC

Standard InChI:  InChI=1S/C25H34N4O6S/c1-3-4-14-36(31,32)27-21-15-20(17-26-25(21)33-2)19-6-7-23-22(16-19)29(24(30)18-35-23)9-5-8-28-10-12-34-13-11-28/h6-7,15-17,27H,3-5,8-14,18H2,1-2H3

Standard InChI Key:  CNRXITRFSNGXMS-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: 518.64

Molecular Weight (Monoisotopic): 518.2199

AlogP: 2.75

#Rotatable Bonds: 11

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: 7.91

CX Basic pKa: 6.65

CX LogP: 0.98

CX LogD: 1.01

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.48

Np Likeness Score: -1.68

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