ID: ALA3780763

Max Phase: Preclinical

Molecular Formula: C27H32O3

Molecular Weight: 404.55

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C27H32O3/c1-25(2)13-14-26(3,4)20-16-22-21(15-19(20)25)27(12-6-5-7-23(27)30-22)18-10-8-17(9-11-18)24(28)29/h8-11,15-16,23H,5-7,12-14H2,1-4H3,(H,28,29)/t23-,27+/m1/s1

Standard InChI Key:  GNYIFRIYMYLWAP-KCWPFWIISA-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: 404.55

Molecular Weight (Monoisotopic): 404.2351

AlogP: 6.35

#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: 6.94

CX LogD: 3.83

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.63

Np Likeness Score: 0.84

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