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

ID: ALA4515368

Chembl Id: CHEMBL4515368

PubChem CID: 155539921

Max Phase: Preclinical

Molecular Formula: C22H28O2

Molecular Weight: 324.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc1C(=O)O

Standard InChI:  InChI=1S/C22H28O2/c1-14-10-15(8-9-19(14)20(23)24)16-11-17(21(2,3)4)13-18(12-16)22(5,6)7/h8-13H,1-7H3,(H,23,24)

Standard InChI Key:  UFFAMEAQZYEMDG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4515368

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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: 324.46

Molecular Weight (Monoisotopic): 324.2089

AlogP: 5.96

#Rotatable Bonds: 2

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.95

CX Basic pKa: ┄

CX LogP: 6.88

CX LogD: 3.70

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.74

Np Likeness Score: -0.49

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