General Information of the Compound
Compound ID
CP0405098
Compound Name
1-(4-chlorophenyl)-2-(3-ethyl-2-iminobenzimidazol-1-yl)ethanone
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Structure
Formula
C17H16ClN3O
Molecular Weight
313.788
Canonical SMILES
CCn1c2ccccc2n(CC(=O)c2ccc(Cl)cc2)c1=N
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InChI
InChI=1S/C17H16ClN3O/c1-2-20-14-5-3-4-6-15(14)21(17(20)19)11-16(22)12-7-9-13(18)10-8-12/h3-10,19H,2,11H2,1H3
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InChIKey
KLJMILJZTQNURS-UHFFFAOYSA-N
Physicochemical Property
logP
3.47847
Rotatable Bonds
4
Heavy Atom Count
22
Polar Areas
50.78
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
22

"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: 703050
ChEMBL ID
CHEMBL440586
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: PT03433, C-X-C chemokine receptor type 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
IC50 = 700 nM
   TI
   LI
   LO
   TS
2
IC50 = 3500 nM
   TI
   LI
   LO
   TS