ID: ALA3623111

Max Phase: Preclinical

Molecular Formula: C23H17NO2

Molecular Weight: 339.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccccc1/C=C/c1ccccc1N1C(=O)c2ccccc2C1=O

Standard InChI:  InChI=1S/C23H17NO2/c1-16-8-2-3-9-17(16)14-15-18-10-4-7-13-21(18)24-22(25)19-11-5-6-12-20(19)23(24)26/h2-15H,1H3/b15-14+

Standard InChI Key:  UEONABXRMRCAQU-CCEZHUSRSA-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: 339.39

Molecular Weight (Monoisotopic): 339.1259

AlogP: 4.97

#Rotatable Bonds: 3

Polar Surface Area: 37.38

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.43

CX LogD: 5.43

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.50

Np Likeness Score: -0.55

References

1. Nomura S, Endo-Umeda K, Aoyama A, Makishima M, Hashimoto Y, Ishikawa M..  (2015)  Styrylphenylphthalimides as Novel Transrepression-Selective Liver X Receptor (LXR) Modulators.,  6  (8): [PMID:26288691] [10.1021/acsmedchemlett.5b00170]

Source

Source(1):

• Scientific Literature