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

ID: ALA234015

Chembl Id: CHEMBL234015

PubChem CID: 44431942

Max Phase: Preclinical

Molecular Formula: C22H28O3

Molecular Weight: 340.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)cc(-c2ccc(C(C)(C)CCCCC(=O)O)cc2O)c1

Standard InChI:  InChI=1S/C22H28O3/c1-15-11-16(2)13-17(12-15)19-9-8-18(14-20(19)23)22(3,4)10-6-5-7-21(24)25/h8-9,11-14,23H,5-7,10H2,1-4H3,(H,24,25)

Standard InChI Key:  OFDXMJFVMFOXTK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA234015

   6-[4-(3,5-Dimethylphenyl)-3-hydroxyphenyl]-6-methylheptanoic acid

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: 340.46

Molecular Weight (Monoisotopic): 340.2038

AlogP: 5.60

#Rotatable Bonds: 7

Polar Surface Area: 57.53

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.65

CX Basic pKa: ┄

CX LogP: 6.35

CX LogD: 3.66

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.65

Np Likeness Score: 0.20

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