4'-(1,1-dimethyl-heptyl)-2'-hydroxy-biphenyl-4-carbonitrile

ID: ALA236623

Chembl Id: CHEMBL236623

PubChem CID: 44431973

Max Phase: Preclinical

Molecular Formula: C22H27NO

Molecular Weight: 321.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCC(C)(C)c1ccc(-c2ccc(C#N)cc2)c(O)c1

Standard InChI:  InChI=1S/C22H27NO/c1-4-5-6-7-14-22(2,3)19-12-13-20(21(24)15-19)18-10-8-17(16-23)9-11-18/h8-13,15,24H,4-7,14H2,1-3H3

Standard InChI Key:  VCLQHVSMWNAQAW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA236623

   4''-(1,1-Dimethyl-heptyl)-2''-hydroxy-biphenyl-4-carbonitrile

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: 321.46

Molecular Weight (Monoisotopic): 321.2093

AlogP: 6.18

#Rotatable Bonds: 7

Polar Surface Area: 44.02

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.84

CX Basic pKa: ┄

CX LogP: 6.94

CX LogD: 6.93

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.62

Np Likeness Score: -0.14

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