ID: ALA4250377

Max Phase: Preclinical

Molecular Formula: C25H36N4O5S

Molecular Weight: 504.65

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C25H36N4O5S/c1-5-8-14-35(31,32)27-21-15-20(17-26-25(21)33-4)19-10-11-23-22(16-19)29(24(30)18-34-23)13-9-12-28(6-2)7-3/h10-11,15-17,27H,5-9,12-14,18H2,1-4H3

Standard InChI Key:  HLHKYPLDDUVEDJ-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: 504.65

Molecular Weight (Monoisotopic): 504.2406

AlogP: 3.76

#Rotatable Bonds: 13

Polar Surface Area: 101.07

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.88

CX Basic pKa: 9.84

CX LogP: 0.90

CX LogD: 0.28

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.44

Np Likeness Score: -1.64

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