ID: ALA75814

Max Phase: Preclinical

Molecular Formula: C26H36O2

Molecular Weight: 380.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(/C=C/[C@]1(C)CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O

Standard InChI:  InChI=1S/C26H36O2/c1-18(16-23(27)28)11-13-26(6)12-7-8-20(26)19-9-10-21-22(17-19)25(4,5)15-14-24(21,2)3/h9-11,13,16-17,20H,7-8,12,14-15H2,1-6H3,(H,27,28)/b13-11+,18-16+/t20-,26+/m1/s1

Standard InChI Key:  FJIBZFRLRGXSSC-HYMPPABESA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 380.57

Molecular Weight (Monoisotopic): 380.2715

AlogP: 6.90

#Rotatable Bonds: 4

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: 4.70

CX Basic pKa:

CX LogP: 7.19

CX LogD: 4.55

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.46

Np Likeness Score: 1.45

References

1. Farmer LJ, Jeong S, Kallel E, Canan Koch SS, Croston GE, Flatten KS, Heyman RA, Nadzan AM.  (1997)  Synthesis and structure-activity relationships of potent retinoid X receptor ligands,  7  (18): [10.1016/S0960-894X(97)00437-X]

Source

Source(1):

• Scientific Literature