General Information of the Compound
Compound ID
CP0443423
Compound Name
2-(1H-Indol-6-yl)-1-[1-(1-methylcyclooctyl)piperidin-4-yl]-1Hbenzimidazole
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Structure
Formula
C29H36N4
Molecular Weight
440.635
Canonical SMILES
CC1(CCCCCCC1)N1CCC(CC1)n1c(nc2ccccc12)-c1ccc2cc[nH]c2c1
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InChI
InChI=1S/C29H36N4/c1-29(16-7-3-2-4-8-17-29)32-19-14-24(15-20-32)33-27-10-6-5-9-25(27)31-28(33)23-12-11-22-13-18-30-26(22)21-23/h5-6,9-13,18,21,24,30H,2-4,7-8,14-17,19-20H2,1H3
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InChIKey
NPOOASADSCQJAU-UHFFFAOYSA-N
Physicochemical Property
logP
7.3245
Rotatable Bonds
3
Heavy Atom Count
33
Polar Areas
36.85
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
33

"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: 25208247
SID: 57417303
ChEMBL ID
CHEMBL481548
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: PT01515, Mu-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  2
1
EC50 = 8625 nM
   TI
   LI
   LO
   TS
2
Ki = 151 nM
   TI
   LI
   LO
   TS
Protein ID: PT01360, Nociceptin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 13 nM
   TI
   LI
   LO
   TS
2
Ki = 1.7 nM
   TI
   LI
   LO
   TS