3'-tert-Butyl-5'-methyl-(1,1'-biphenyl)-4-carboxylic acid

ID: ALA4583953

Chembl Id: CHEMBL4583953

PubChem CID: 155566024

Max Phase: Preclinical

Molecular Formula: C18H20O2

Molecular Weight: 268.36

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H20O2/c1-12-9-15(11-16(10-12)18(2,3)4)13-5-7-14(8-6-13)17(19)20/h5-11H,1-4H3,(H,19,20)

Standard InChI Key:  LZNBXNBFNXAUIN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4583953

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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

Calculated Properties

Molecular Weight: 268.36

Molecular Weight (Monoisotopic): 268.1463

AlogP: 4.66

#Rotatable Bonds: 2

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.07

CX Basic pKa: ┄

CX LogP: 5.34

CX LogD: 2.22

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.86

Np Likeness Score: -0.68

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