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4-(2-hydroxy-3',5'-dimethyl-biphenyl-4-yl)-4-methyl-pentanoic acid methyl ester

ID: ALA234014

Chembl Id: CHEMBL234014

PubChem CID: 44431933

Max Phase: Preclinical

Molecular Formula: C21H26O3

Molecular Weight: 326.44

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COC(=O)CCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(O)c1

Standard InChI: InChI=1S/C21H26O3/c1-14-10-15(2)12-16(11-14)18-7-6-17(13-19(18)22)21(3,4)9-8-20(23)24-5/h6-7,10-13,22H,8-9H2,1-5H3

Standard InChI Key: MEQFGAHLVVEHPA-UHFFFAOYSA-N

Parent:

ALA234014
Methyl 4-[4-(3,5-dimethylphenyl)-3-hydroxyphenyl]-4-methylpentanoate

CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CNR2 Tchem Cannabinoid CB2 receptor (16942 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CNR2 Tchem Cannabinoid receptor (238 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 326.44	Molecular Weight (Monoisotopic): 326.1882	AlogP: 4.91	#Rotatable Bonds: 5
Polar Surface Area: 46.53	Molecular Species: NEUTRAL	HBA: 3	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 9.13	CX Basic pKa: ┄	CX LogP: 5.60	CX LogD: 5.60
Aromatic Rings: 2	Heavy Atoms: 24	QED Weighted: 0.79	Np Likeness Score: -0.02

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(1):