General Information of the Compound
Compound ID
CP0334217
Compound Name
2-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-4-[(E)-2-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]ethenyl]pyrrole
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Structure
Formula
C31H36ClN
Molecular Weight
458.089
Canonical SMILES
Cc1ccc(Cn2cc(\C=C\[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)cc2-c2ccc(Cl)c(C)c2)cc1
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InChI
InChI=1S/C31H36ClN/c1-21-6-8-23(9-7-21)19-33-20-24(17-28(33)25-11-12-27(32)22(2)16-25)10-13-29-30(3,4)26-14-15-31(29,5)18-26/h6-13,16-17,20,26,29H,14-15,18-19H2,1-5H3/b13-10+/t26-,29-,31+/m1/s1
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InChIKey
YZRCLPAMLXGDJR-HJCWULCSSA-N
Physicochemical Property
logP
8.94924
Rotatable Bonds
5
Heavy Atom Count
33
Polar Areas
4.93
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Complexity
33

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 73293896
ChEMBL ID
CHEMBL2420250
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 11.56 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 1220 nM