ID: ALA4244580

Max Phase: Preclinical

Molecular Formula: C26H30N4O6S

Molecular Weight: 526.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCS(=O)(=O)Nc1cc(-c2ccc3c(c2)N(CCCn2ccccc2=O)C(=O)CO3)cnc1OC

Standard InChI:  InChI=1S/C26H30N4O6S/c1-3-4-14-37(33,34)28-21-15-20(17-27-26(21)35-2)19-9-10-23-22(16-19)30(25(32)18-36-23)13-7-12-29-11-6-5-8-24(29)31/h5-6,8-11,15-17,28H,3-4,7,12-14,18H2,1-2H3

Standard InChI Key:  AHTCXGYECVWAPY-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: 526.62

Molecular Weight (Monoisotopic): 526.1886

AlogP: 3.28

#Rotatable Bonds: 11

Polar Surface Area: 119.83

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: 0.79

CX LogP: 1.46

CX LogD: 1.36

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.41

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