ID: ALA3623110

Max Phase: Preclinical

Molecular Formula: C24H19NO4

Molecular Weight: 385.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=C\c2ccccc2N2C(=O)c3ccccc3C2=O)cc1OC

Standard InChI:  InChI=1S/C24H19NO4/c1-28-21-14-12-16(15-22(21)29-2)11-13-17-7-3-6-10-20(17)25-23(26)18-8-4-5-9-19(18)24(25)27/h3-15H,1-2H3/b13-11-

Standard InChI Key:  MKFOSSOUEAENMG-QBFSEMIESA-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: 385.42

Molecular Weight (Monoisotopic): 385.1314

AlogP: 4.67

#Rotatable Bonds: 5

Polar Surface Area: 55.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.60

CX LogD: 4.60

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.47

Np Likeness Score: -0.28

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