ID: ALA4574947

Max Phase: Preclinical

Molecular Formula: C20H25NO2

Molecular Weight: 311.43

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)(C)c1cc(-c2ccc(C(=O)O)nc2)cc(C(C)(C)C)c1

Standard InChI:  InChI=1S/C20H25NO2/c1-19(2,3)15-9-14(10-16(11-15)20(4,5)6)13-7-8-17(18(22)23)21-12-13/h7-12H,1-6H3,(H,22,23)

Standard InChI Key:  QTIUJAHQUZABFP-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: 311.43

Molecular Weight (Monoisotopic): 311.1885

AlogP: 5.04

#Rotatable Bonds: 2

Polar Surface Area: 50.19

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.06

CX Basic pKa: 5.30

CX LogP: 4.20

CX LogD: 2.35

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.84

Np Likeness Score: -0.60

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