General Information of the Compound
Compound ID
CP0702904
Compound Name
N-(1-(2-(diethylamino)ethyl)-2-(4-ethoxybenzyl)-1H-benzo[d]imidazol-5-yl)furan-3-carboximidamide dihydrochloride
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Structure
Formula
C27H35Cl2N5O2
Molecular Weight
532.516
Canonical SMILES
CCOc1ccc(Cc2nc3cc(NC(=N)c4ccoc4)ccc3n2CCN(CC)CC)cc1.Cl.Cl
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InChI
InChI=1S/C27H33N5O2.2ClH/c1-4-31(5-2)14-15-32-25-12-9-22(29-27(28)21-13-16-33-19-21)18-24(25)30-26(32)17-20-7-10-23(11-8-20)34-6-3;;/h7-13,16,18-19H,4-6,14-15,17H2,1-3H3,(H2,28,29);2*1H
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InChIKey
OLZWJKVTEVPOKH-UHFFFAOYSA-N
Physicochemical Property
logP
6.24167
Rotatable Bonds
11
Heavy Atom Count
36
Polar Areas
79.31
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
36

"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: 62706765
SID: 148138320
ChEMBL ID
CHEMBL3216560
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 = 590 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 42 nM
   TI
   LI
   LO
   TS