General Information of the Compound
Compound ID
CP0431130
Compound Name
(2-cyclopentyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone
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Structure
Formula
C23H31N3O
Molecular Weight
365.521
Canonical SMILES
CC1CCN(CC1)C(=O)c1ccc2[nH]c3CCN(Cc3c2c1)C1CCCC1
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InChI
InChI=1S/C23H31N3O/c1-16-8-11-25(12-9-16)23(27)17-6-7-21-19(14-17)20-15-26(13-10-22(20)24-21)18-4-2-3-5-18/h6-7,14,16,18,24H,2-5,8-13,15H2,1H3
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InChIKey
NQVZYJPSQLRLKC-UHFFFAOYSA-N
Physicochemical Property
logP
4.3407
Rotatable Bonds
2
Heavy Atom Count
27
Polar Areas
39.34
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
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: 57396230
ChEMBL ID
CHEMBL1950342
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: PT01298, Cannabinoid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000065 HEK293-EBNA Homo sapiens (Human)  1
1
EC50 = 4253 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 264 nM
   TI
   LI
   LO
   TS