General Information of the Compound
Compound ID
CP0495588
Compound Name
N,N-dimethyl-8-(4-methylpiperidine-1-carbonyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-5-sulfonamide
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Structure
Formula
C25H36N4O4S
Molecular Weight
488.654
Canonical SMILES
CC1CCN(CC1)C(=O)c1ccc2n(c3CCN(Cc3c2c1)C1CCOCC1)S(=O)(=O)N(C)C
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InChI
InChI=1S/C25H36N4O4S/c1-18-6-11-27(12-7-18)25(30)19-4-5-23-21(16-19)22-17-28(20-9-14-33-15-10-20)13-8-24(22)29(23)34(31,32)26(2)3/h4-5,16,18,20H,6-15,17H2,1-3H3
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InChIKey
IOBGWHNZXXNBCX-UHFFFAOYSA-N
Physicochemical Property
logP
2.705
Rotatable Bonds
4
Heavy Atom Count
34
Polar Areas
75.09
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
34

"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: 57399686
ChEMBL ID
CHEMBL1950355
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 = 71 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 110 nM
   TI
   LI
   LO
   TS