ID: ALA396628

Max Phase: Preclinical

Molecular Formula: C20H26O2

Molecular Weight: 298.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C)cc(-c2ccc(C(C)(C)CCCO)cc2O)c1

Standard InChI:  InChI=1S/C20H26O2/c1-14-10-15(2)12-16(11-14)18-7-6-17(13-19(18)22)20(3,4)8-5-9-21/h6-7,10-13,21-22H,5,8-9H2,1-4H3

Standard InChI Key:  LSIFOXOHYXFJLZ-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: 298.43

Molecular Weight (Monoisotopic): 298.1933

AlogP: 4.73

#Rotatable Bonds: 5

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.72

CX Basic pKa:

CX LogP: 5.34

CX LogD: 5.34

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.84

Np Likeness Score: 0.20

References

1. Worm K, Zhou QJ, Stabley GJ, DeHaven RN, Dolle RE..  (2007)  Biaryl cannabinoid mimetics--synthesis and structure-activity relationship.,  17  (13): [PMID:17507224] [10.1016/j.bmcl.2007.04.059]

Source

Source(1):

• Scientific Literature