ID: ALA5269677

Max Phase: Preclinical

Molecular Formula: C18H17N7O2

Molecular Weight: 363.38

Representations

Canonical SMILES:  CCn1c(=O)c2ccnn2c2cc(N)c(C(=O)NCc3cncnc3)cc21

Standard InChI:  InChI=1S/C18H17N7O2/c1-2-24-15-5-12(17(26)22-9-11-7-20-10-21-8-11)13(19)6-16(15)25-14(18(24)27)3-4-23-25/h3-8,10H,2,9,19H2,1H3,(H,22,26)

Standard InChI Key:  KFIKODBQLOMHNX-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 363.38

Molecular Weight (Monoisotopic): 363.1444

AlogP: 0.97

#Rotatable Bonds: 4

Polar Surface Area: 120.20

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.15

CX LogP: 0.01

CX LogD: 0.01

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.52

Np Likeness Score: -1.56

References

1. Gu D, Zhang M, Cai L, Wang C, Zhou YB, Li J, Sheng R..  (2023)  Discovery of 4-oxo-4,5-dihydropyrazolo[1,5-a]quinoxaline-7-carboxamide derivatives as PI3Kα inhibitors via virtual screening and docking-based structure optimization.,  86  [PMID:37126967] [10.1016/j.bmc.2023.117288]

Source

Source(1):

• Scientific Literature