ID: ALA234675

Max Phase: Preclinical

Molecular Formula: C22H30O2

Molecular Weight: 326.48

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C22H30O2/c1-16-12-17(2)14-18(13-16)20-9-8-19(15-21(20)24)22(3,4)10-6-5-7-11-23/h8-9,12-15,23-24H,5-7,10-11H2,1-4H3

Standard InChI Key:  KBUXHQXGHLRKGG-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: 326.48

Molecular Weight (Monoisotopic): 326.2246

AlogP: 5.51

#Rotatable Bonds: 7

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.72

CX Basic pKa:

CX LogP: 6.23

CX LogD: 6.23

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.66

Np Likeness Score: 0.28

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