6-(2-hydroxy-3',5'-dimethyl-biphenyl-4-yl)-6-methyl-heptanoic acid methylamide

ID: ALA391133

Chembl Id: CHEMBL391133

PubChem CID: 44431952

Max Phase: Preclinical

Molecular Formula: C23H31NO2

Molecular Weight: 353.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC(=O)CCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(O)c1

Standard InChI:  InChI=1S/C23H31NO2/c1-16-12-17(2)14-18(13-16)20-10-9-19(15-21(20)25)23(3,4)11-7-6-8-22(26)24-5/h9-10,12-15,25H,6-8,11H2,1-5H3,(H,24,26)

Standard InChI Key:  AOKBDJJFRJTNHT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA391133

   6-[4-(3,5-dimethylphenyl)-3-hydroxyphenyl]-N,6-dimethylheptanamide

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: 353.51

Molecular Weight (Monoisotopic): 353.2355

AlogP: 5.26

#Rotatable Bonds: 7

Polar Surface Area: 49.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.72

CX Basic pKa: ┄

CX LogP: 5.76

CX LogD: 5.76

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.67

Np Likeness Score: -0.17

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