General Information of the Compound
Compound ID
CP0443386
Compound Name
2-(1-Benzofuran-2-yl)-1-[1-(1-methylcyclooctyl)piperidin-4-yl]-1H-benzimidazole
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Structure
Formula
C29H35N3O
Molecular Weight
441.619
Canonical SMILES
CC1(CCCCCCC1)N1CCC(CC1)n1c(nc2ccccc12)-c1cc2ccccc2o1
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InChI
InChI=1S/C29H35N3O/c1-29(17-9-3-2-4-10-18-29)31-19-15-23(16-20-31)32-25-13-7-6-12-24(25)30-28(32)27-21-22-11-5-8-14-26(22)33-27/h5-8,11-14,21,23H,2-4,9-10,15-20H2,1H3
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InChIKey
AGSZYJIDXUVIHA-UHFFFAOYSA-N
Physicochemical Property
logP
7.5894
Rotatable Bonds
3
Heavy Atom Count
33
Polar Areas
34.2
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
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: 25208249
SID: 57417304
ChEMBL ID
CHEMBL481707
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 = 3673 nM
   TI
   LI
   LO
   TS
2
Ki = 102 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 = 3.1 nM
   TI
   LI
   LO
   TS
2
Ki = 0.53 nM
   TI
   LI
   LO
   TS