2-(3-Methyl-3',5'-bis(trifluoromethyl)-(1,1'-biphenyl)-4-yl)acetic acid

ID: ALA4476449

Chembl Id: CHEMBL4476449

PubChem CID: 155538138

Max Phase: Preclinical

Molecular Formula: C17H12F6O2

Molecular Weight: 362.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1CC(=O)O

Standard InChI:  InChI=1S/C17H12F6O2/c1-9-4-11(3-2-10(9)7-15(24)25)12-5-13(16(18,19)20)8-14(6-12)17(21,22)23/h2-6,8H,7H2,1H3,(H,24,25)

Standard InChI Key:  FLQDGVQEVOWTIT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4476449

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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: 362.27

Molecular Weight (Monoisotopic): 362.0741

AlogP: 5.33

#Rotatable Bonds: 3

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: 4.13

CX Basic pKa: ┄

CX LogP: 5.53

CX LogD: 2.45

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.75

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