General Information of the Compound
Compound ID
CP0397208
Compound Name
(2-cyclopentyl-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone
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Structure
Formula
C25H35N3O3S
Molecular Weight
457.64
Canonical SMILES
CCS(=O)(=O)n1c2CCN(Cc2c2cc(ccc12)C(=O)N1CCC(C)CC1)C1CCCC1
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InChI
InChI=1S/C25H35N3O3S/c1-3-32(30,31)28-23-9-8-19(25(29)26-13-10-18(2)11-14-26)16-21(23)22-17-27(15-12-24(22)28)20-6-4-5-7-20/h8-9,16,18,20H,3-7,10-15,17H2,1-2H3
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InChIKey
BZYPOSYJBZSSOY-UHFFFAOYSA-N
Physicochemical Property
logP
4.0119
Rotatable Bonds
4
Heavy Atom Count
32
Polar Areas
62.62
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
32

"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: 11853844
SID: 17166604
ChEMBL ID
CHEMBL1950350
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 = 11 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 17 nM
   TI
   LI
   LO
   TS