Molecule

CB2R Pam

AlkaPlorer ID: AK005596

Synonym: None

IUPAC Name: N-[5-bromo-1-[(4-fluorophenyl)methyl]-4-methyl-2-oxopyridin-3-yl]cycloheptanecarboxamide

Structure

SMILES: CC1=C(C(=O)N(C=C1Br)CC2=CC=C(C=C2)F)NC(=O)C3CCCCCC3

InChI: InChI=1S/C21H24BrFN2O2/c1-14-18(22)13-25(12-15-8-10-17(23)11-9-15)21(27)19(14)24-20(26)16-6-4-2-3-5-7-16/h8-11,13,16H,2-7,12H2,1H3,(H,24,26)

InChIKey: NSGDYZCDUPSTQT-UHFFFAOYSA-N

Reference

Synthesis and biological evaluation of calycanthaceous alkaloid analogs

PubChem CID: 137553165

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Chimonanthus praecox	Chimonanthus	Calycanthaceae	Laurales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 435.3370000000003

TPSA？: 51.1

MolLogP？: 5.015520000000004

Number of H-Donors: 1

Number of H-Acceptors: 3

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Cannabinoid CB1 receptor	Activity	40.0	%	10.1021/acs.jmedchem.8b00368
Homo sapiens	Cannabinoid CB1 receptor	Activity	nan	None	10.1021/acs.jmedchem.8b00368
Homo sapiens	Cannabinoid CB1 receptor	Emin	103.0	%	10.1021/acs.jmedchem.2c00582
Homo sapiens	Cannabinoid CB1 receptor	Ki	10000.0	nM	10.1021/acs.jmedchem.2c00582
Homo sapiens	Cannabinoid CB2 receptor	Activity	nan	None	10.1021/acs.jmedchem.8b00368
Homo sapiens	Cannabinoid CB2 receptor	EC50	3.8	nM	10.1016/j.ejmech.2020.113116
Homo sapiens	Cannabinoid CB2 receptor	EC50	17.0	nM	10.1016/j.ejmech.2020.113116
Homo sapiens	Cannabinoid CB2 receptor	EC50	10000.0	nM	10.1021/acs.jmedchem.2c00582
Homo sapiens	Cannabinoid CB2 receptor	Emax	1.4	%	10.1021/acs.jmedchem.2c00582
Homo sapiens	Cannabinoid CB2 receptor	Emax	2.5	%	10.1021/acs.jmedchem.2c00582
Homo sapiens	Cannabinoid CB2 receptor	Emax	79.0	%	10.1016/j.ejmech.2020.113116
Homo sapiens	Cannabinoid CB2 receptor	Emax	91.0	%	10.1016/j.ejmech.2020.113116
Homo sapiens	Cannabinoid CB2 receptor	Emin	130.0	%	10.1021/acs.jmedchem.2c00582
Homo sapiens	Cannabinoid CB2 receptor	Inhibition	nan	%	10.1021/acs.jmedchem.8b00368
Homo sapiens	Cannabinoid CB2 receptor	Ki	19.0	nM	10.1021/acs.jmedchem.2c00582
Homo sapiens	Monoglyceride lipase	Inhibition	nan	%	10.1021/acs.jmedchem.8b00368
Mus musculus	Mus musculus	Activity	nan	None	10.1021/acs.jmedchem.8b00368
Mus musculus	Mus musculus	CI	0.2012	None	10.1021/acs.jmedchem.8b00368
Mus musculus	Mus musculus	TIME	0.5	hr	10.1021/acs.jmedchem.8b00368
Mus musculus	Mus musculus	TIME	0.75	hr	10.1021/acs.jmedchem.8b00368