General Information of the Compound
Compound ID
CP0461668
Compound Name
N-[2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]ethyl]-N-methyl-2-phenylacetamide
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Structure
Formula
C26H25ClN4O2
Molecular Weight
460.965
Canonical SMILES
CN(CCn1c2ccccc2n(CC(=O)c2ccc(Cl)cc2)c1=N)C(=O)Cc1ccccc1
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InChI
InChI=1S/C26H25ClN4O2/c1-29(25(33)17-19-7-3-2-4-8-19)15-16-30-22-9-5-6-10-23(22)31(26(30)28)18-24(32)20-11-13-21(27)14-12-20/h2-14,28H,15-18H2,1H3
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InChIKey
LTQWLBMIVDHSPF-UHFFFAOYSA-N
Physicochemical Property
logP
4.15967
Rotatable Bonds
8
Heavy Atom Count
33
Polar Areas
71.09
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 44453296
ChEMBL ID
CHEMBL402855
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 = 400 nM
   TI
   LI
   LO
   TS
2
IC50 = 800 nM
   TI
   LI
   LO
   TS