ID: ALA391134

Max Phase: Preclinical

Molecular Formula: C23H32O

Molecular Weight: 324.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCC(C)(C)c1ccc(-c2cccc(C)c2C)c(O)c1

Standard InChI:  InChI=1S/C23H32O/c1-6-7-8-9-15-23(4,5)19-13-14-21(22(24)16-19)20-12-10-11-17(2)18(20)3/h10-14,16,24H,6-9,15H2,1-5H3

Standard InChI Key:  XINMHXWZKADMAK-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: 324.51

Molecular Weight (Monoisotopic): 324.2453

AlogP: 6.92

#Rotatable Bonds: 7

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.73

CX Basic pKa:

CX LogP: 8.11

CX LogD: 8.11

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.55

Np Likeness Score: 0.19

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