General Information of the Compound
Compound ID
CP0036209
Compound Name
N-[3-(4,5-dichloroimidazol-1-yl)propyl]-2-(furan-2-yl)-7-hydroxy-1H-benzimidazole-4-carboxamide
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Structure
Formula
C18H15Cl2N5O3
Molecular Weight
420.256
Canonical SMILES
Oc1ccc(C(=O)NCCCn2cnc(Cl)c2Cl)c2[nH]c(nc12)-c1ccco1
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InChI
InChI=1S/C18H15Cl2N5O3/c19-15-16(20)25(9-22-15)7-2-6-21-18(27)10-4-5-11(26)14-13(10)23-17(24-14)12-3-1-8-28-12/h1,3-5,8-9,26H,2,6-7H2,(H,21,27)(H,23,24)
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InChIKey
HGSDLYGGJSEMFM-UHFFFAOYSA-N
Physicochemical Property
logP
3.8519
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
108.97
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
28

"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: 57393137
ChEMBL ID
CHEMBL1957960
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: PT00962, Glycogen synthase kinase-3 beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000264 RD Homo sapiens (Human)  2
1
EC50 = 40 nM
   TI
   LI
   LO
   TS
2
EC50 = 50 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 10 nM