ID: ALA3781771

Max Phase: Preclinical

Molecular Formula: C28H34O3

Molecular Weight: 418.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)CCC(C)(C)c2cc3c(cc21)O[C@H]1CCCCC[C@@]31c1ccc(C(=O)O)cc1

Standard InChI:  InChI=1S/C28H34O3/c1-26(2)14-15-27(3,4)21-17-23-22(16-20(21)26)28(13-7-5-6-8-24(28)31-23)19-11-9-18(10-12-19)25(29)30/h9-12,16-17,24H,5-8,13-15H2,1-4H3,(H,29,30)/t24-,28+/m0/s1

Standard InChI Key:  LHBUMDDDJALQSH-RBJSKKJNSA-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: 418.58

Molecular Weight (Monoisotopic): 418.2508

AlogP: 6.75

#Rotatable Bonds: 2

Polar Surface Area: 46.53

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.09

CX Basic pKa:

CX LogP: 7.38

CX LogD: 4.28

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.59

Np Likeness Score: 0.80

References

1. Sundén H, Schäfer A, Scheepstra M, Leysen S, Malo M, Ma JN, Burstein ES, Ottmann C, Brunsveld L, Olsson R..  (2016)  Chiral Dihydrobenzofuran Acids Show Potent Retinoid X Receptor-Nuclear Receptor Related 1 Protein Dimer Activation.,  59  (3): [PMID:26820900] [10.1021/acs.jmedchem.5b01702]

Source

Source(1):

• Scientific Literature