ID: ALA3780806

Max Phase: Preclinical

Molecular Formula: C26H30O3

Molecular Weight: 390.52

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C26H30O3/c1-24(2)12-13-25(3,4)19-15-21-20(14-18(19)24)26(11-5-6-22(26)29-21)17-9-7-16(8-10-17)23(27)28/h7-10,14-15,22H,5-6,11-13H2,1-4H3,(H,27,28)/t22-,26+/m0/s1

Standard InChI Key:  PLLRIXHLFVZTMU-BKMJKUGQSA-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: 390.52

Molecular Weight (Monoisotopic): 390.2195

AlogP: 5.96

#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: 6.49

CX LogD: 3.39

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.69

Np Likeness Score: 0.92

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