ID: ALA3781998

Max Phase: Preclinical

Molecular Formula: C27H31FO3

Molecular Weight: 422.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)CCC(C)(C)c2cc3c(cc21)OC1CCCCC31c1ccc(C(=O)O)c(F)c1

Standard InChI:  InChI=1S/C27H31FO3/c1-25(2)11-12-26(3,4)19-15-22-20(14-18(19)25)27(10-6-5-7-23(27)31-22)16-8-9-17(24(29)30)21(28)13-16/h8-9,13-15,23H,5-7,10-12H2,1-4H3,(H,29,30)

Standard InChI Key:  WUMXEFVHKYADBL-UHFFFAOYSA-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: 422.54

Molecular Weight (Monoisotopic): 422.2257

AlogP: 6.49

#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: 3.33

CX Basic pKa:

CX LogP: 7.08

CX LogD: 3.66

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.60

Np Likeness Score: 0.59

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