General Information of the Compound
Compound ID
CP0373393
Compound Name
Tetrahydropyranyl-methyl analogue, 47
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Structure
Formula
C23H32N2O2
Molecular Weight
368.521
Canonical SMILES
CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(CN)cc23)C1(C)C
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InChI
InChI=1S/C23H32N2O2/c1-22(2)21(23(22,3)4)20(26)18-14-25(13-15-7-9-27-10-8-15)19-6-5-16(12-24)11-17(18)19/h5-6,11,14-15,21H,7-10,12-13,24H2,1-4H3
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InChIKey
IRTBNEISJSBZBS-UHFFFAOYSA-N
Physicochemical Property
logP
4.3915
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
57.25
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
27

"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: 24768506
SID: 49839918
ChEMBL ID
CHEMBL271553
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 > 10000 nM
   TI
   LI
   LO
   TS