General Information of the Compound
Compound ID
CP0726260
Compound Name
N-(1-(2-(dimethylamino)ethyl)-2-(4-ethoxybenzyl)-1H-benzo[d]imidazol-5-yl)thiophene-2-carboximidamide dihydrochloride
    Show/Hide
Structure
Formula
C25H31Cl2N5OS
Molecular Weight
520.53
Canonical SMILES
CCOc1ccc(Cc2nc3cc(NC(=N)c4cccs4)ccc3n2CCN(C)C)cc1.Cl.Cl
    Show/Hide
InChI
InChI=1S/C25H29N5OS.2ClH/c1-4-31-20-10-7-18(8-11-20)16-24-28-21-17-19(27-25(26)23-6-5-15-32-23)9-12-22(21)30(24)14-13-29(2)3;;/h5-12,15,17H,4,13-14,16H2,1-3H3,(H2,26,27);2*1H
    Show/Hide
InChIKey
JMUPYDMGBZGWBE-UHFFFAOYSA-N
Physicochemical Property
logP
5.92997
Rotatable Bonds
9
Heavy Atom Count
34
Polar Areas
66.17
Hydrogen Bond Donor Count
2
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 62706595
SID: 148138132
ChEMBL ID
CHEMBL3217000
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 1500 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 110 nM
   TI
   LI
   LO
   TS