ID: ALA4552520

Max Phase: Preclinical

Molecular Formula: C17H18O2

Molecular Weight: 254.33

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)(C)c1cccc(-c2ccc(C(=O)O)cc2)c1

Standard InChI:  InChI=1S/C17H18O2/c1-17(2,3)15-6-4-5-14(11-15)12-7-9-13(10-8-12)16(18)19/h4-11H,1-3H3,(H,18,19)

Standard InChI Key:  JIHQMQMGCUONBM-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: 254.33

Molecular Weight (Monoisotopic): 254.1307

AlogP: 4.35

#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: 4.82

CX LogD: 1.71

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.86

Np Likeness Score: -0.64

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