(2E)-3-[6-hydroxy-3'-(propan-2-yl)-[1,1'-biphenyl]-3-yl]prop-2-enoic acid

ID: ALA5266566

Chembl Id: CHEMBL5266566

Max Phase: Preclinical

Molecular Formula: C18H18O3

Molecular Weight: 282.34

Names and Identifiers

Canonical SMILES:  CC(C)c1cccc(-c2cc(/C=C/C(=O)O)ccc2O)c1

Standard InChI:  InChI=1S/C18H18O3/c1-12(2)14-4-3-5-15(11-14)16-10-13(6-8-17(16)19)7-9-18(20)21/h3-12,19H,1-2H3,(H,20,21)/b9-7+

Standard InChI Key:  CIHKFLQGYXDCJN-VQHVLOKHSA-N

Alternative Forms

1. Parent:

   

   ALA5266566

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 282.34

Molecular Weight (Monoisotopic): 282.1256

AlogP: 4.28

#Rotatable Bonds: 4

Polar Surface Area: 57.53

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.06

CX Basic pKa: ┄

CX LogP: 4.72

CX LogD: 1.59

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.82

Np Likeness Score: 0.49

References

1. Willems S, Zaienne D, Merk D..  (2021)  Targeting Nuclear Receptors in Neurodegeneration and Neuroinflammation.,  64  (14.0): [PMID:34251209] [10.1021/acs.jmedchem.1c00186]

Source

Source(1):

• Scientific Literature