ID: ALA4551787

Max Phase: Preclinical

Molecular Formula: C15H14O2

Molecular Weight: 226.28

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(C)cc(-c2ccc(C(=O)O)cc2)c1

Standard InChI:  InChI=1S/C15H14O2/c1-10-7-11(2)9-14(8-10)12-3-5-13(6-4-12)15(16)17/h3-9H,1-2H3,(H,16,17)

Standard InChI Key:  KQVFDBZDLRABMX-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: 226.28

Molecular Weight (Monoisotopic): 226.0994

AlogP: 3.67

#Rotatable Bonds: 2

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.07

CX Basic pKa:

CX LogP: 4.30

CX LogD: 1.19

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.85

Np Likeness Score: -0.38

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