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

ID: ALA233634

Chembl Id: CHEMBL233634

PubChem CID: 11725464

Max Phase: Preclinical

Molecular Formula: C25H34O

Molecular Weight: 350.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCC1(c2ccc(-c3cc(C)cc(C)c3)c(O)c2)CCCC1

Standard InChI:  InChI=1S/C25H34O/c1-4-5-6-7-12-25(13-8-9-14-25)22-10-11-23(24(26)18-22)21-16-19(2)15-20(3)17-21/h10-11,15-18,26H,4-9,12-14H2,1-3H3

Standard InChI Key:  BPDUKOOBZHBPTD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA233634

   4-(1-Hexyl-cyclopentyl)-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: 350.55

Molecular Weight (Monoisotopic): 350.2610

AlogP: 7.46

#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: 8.54

CX LogD: 8.53

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.51

Np Likeness Score: 0.56

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