ID: ALA3623113

Max Phase: Preclinical

Molecular Formula: C24H19NO2

Molecular Weight: 353.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C)cc(/C=C/c2ccccc2N2C(=O)c3ccccc3C2=O)c1

Standard InChI:  InChI=1S/C24H19NO2/c1-16-13-17(2)15-18(14-16)11-12-19-7-3-6-10-22(19)25-23(26)20-8-4-5-9-21(20)24(25)27/h3-15H,1-2H3/b12-11+

Standard InChI Key:  IGNWLZAEYVNZHK-VAWYXSNFSA-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: 353.42

Molecular Weight (Monoisotopic): 353.1416

AlogP: 5.27

#Rotatable Bonds: 3

Polar Surface Area: 37.38

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.94

CX LogD: 5.94

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.47

Np Likeness Score: -0.42

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