ID: ALA5288201

Max Phase: Preclinical

Molecular Formula: C15H12N2O

Molecular Weight: 236.27

Representations

Canonical SMILES:  Cn1c(=O)n(C)c2ccc3ccc4ccc1c2c43

Standard InChI:  InChI=1S/C15H12N2O/c1-16-11-7-5-9-3-4-10-6-8-12(14(11)13(9)10)17(2)15(16)18/h3-8H,1-2H3

Standard InChI Key:  FMSQVMMNJBNNML-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: 236.27

Molecular Weight (Monoisotopic): 236.0950

AlogP: 2.62

#Rotatable Bonds: 0

Polar Surface Area: 26.93

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.59

CX LogD: 2.59

Aromatic Rings: 4

Heavy Atoms: 18

QED Weighted: 0.46

Np Likeness Score: -0.34

References

1. Jiang Y, Xiong W, Jia L, Xu L, Cai Y, Chen Y, Jin J, Gao M, Zhu J..  (2022)  Developing a Naïve Bayesian Classification Model with PI3Kγ structural features for virtual screening against PI3Kγ: Combining molecular docking and pharmacophore based on multiple PI3Kγ conformations.,  244  [PMID:36257282] [10.1016/j.ejmech.2022.114824]

Source

Source(1):

• Scientific Literature