General Information of the Compound
Compound ID
CP0372970
Compound Name
(4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone
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Structure
Formula
C26H37N3O2
Molecular Weight
423.601
Canonical SMILES
CCCn1c2CCN(Cc2c2cc(ccc12)C(=O)N1CCC(C)CC1)C1CCOCC1
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InChI
InChI=1S/C26H37N3O2/c1-3-11-29-24-5-4-20(26(30)27-12-6-19(2)7-13-27)17-22(24)23-18-28(14-8-25(23)29)21-9-15-31-16-10-21/h4-5,17,19,21H,3,6-16,18H2,1-2H3
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InChIKey
LEYYJOBTMJQHCX-UHFFFAOYSA-N
Physicochemical Property
logP
4.4605
Rotatable Bonds
4
Heavy Atom Count
31
Polar Areas
37.71
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
31

"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: 11856745
SID: 17169476
ChEMBL ID
CHEMBL1950341
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 = 103 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 58 nM
   TI
   LI
   LO
   TS