General Information of the Compound
Compound ID
CP0405097
Compound Name
N-[3-[7-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-N,2,2-trimethylpropanamide
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Structure
Formula
C24H28Cl2N4O2
Molecular Weight
475.42
Canonical SMILES
CN(CCCn1c2c(Cl)cccc2n(CC(=O)c2ccc(Cl)cc2)c1=N)C(=O)C(C)(C)C
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InChI
InChI=1S/C24H28Cl2N4O2/c1-24(2,3)22(32)28(4)13-6-14-29-21-18(26)7-5-8-19(21)30(23(29)27)15-20(31)16-9-11-17(25)12-10-16/h5,7-12,27H,6,13-15H2,1-4H3
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InChIKey
QHAYZINTHPMGIW-UHFFFAOYSA-N
Physicochemical Property
logP
5.00657
Rotatable Bonds
7
Heavy Atom Count
32
Polar Areas
71.09
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
32

"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: 44453201
ChEMBL ID
CHEMBL404517
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 = 600 nM
   TI
   LI
   LO
   TS