4-(1-hexyl-cyclohexyl)-3',5'-dimethyl-biphenyl-2-ol

ID: ALA233636

Chembl Id: CHEMBL233636

PubChem CID: 44431924

Max Phase: Preclinical

Molecular Formula: C26H36O

Molecular Weight: 364.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCC1(c2ccc(-c3cc(C)cc(C)c3)c(O)c2)CCCCC1

Standard InChI:  InChI=1S/C26H36O/c1-4-5-6-8-13-26(14-9-7-10-15-26)23-11-12-24(25(27)19-23)22-17-20(2)16-21(3)18-22/h11-12,16-19,27H,4-10,13-15H2,1-3H3

Standard InChI Key:  FQXHXCCEMXXMEZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA233636

   4-(1-Hexyl-cyclohexyl)-3'',5''-dimethyl-biphenyl-2-ol

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

Calculated Properties

Molecular Weight: 364.57

Molecular Weight (Monoisotopic): 364.2766

AlogP: 7.85

#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: 9.71

CX Basic pKa: ┄

CX LogP: 8.98

CX LogD: 8.98

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.50

Np Likeness Score: 0.52

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