ID: ALA4559162

Max Phase: Preclinical

Molecular Formula: C15H14O3

Molecular Weight: 242.27

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOc1cccc(-c2ccc(C(=O)O)cc2)c1

Standard InChI:  InChI=1S/C15H14O3/c1-2-18-14-5-3-4-13(10-14)11-6-8-12(9-7-11)15(16)17/h3-10H,2H2,1H3,(H,16,17)

Standard InChI Key:  XPDQGPUCKPVYNI-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 242.27

Molecular Weight (Monoisotopic): 242.0943

AlogP: 3.45

#Rotatable Bonds: 4

Polar Surface Area: 46.53

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.06

CX Basic pKa:

CX LogP: 3.48

CX LogD: 0.36

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.89

Np Likeness Score: -0.70

References

1. Pollinger J, Schierle S, Gellrich L, Ohrndorf J, Kaiser A, Heitel P, Chaikuad A, Knapp S, Merk D..  (2019)  A Novel Biphenyl-based Chemotype of Retinoid X Receptor Ligands Enables Subtype and Heterodimer Preferences.,  10  (9): [PMID:31531208] [10.1021/acsmedchemlett.9b00306]

Source

Source(1):

• Scientific Literature