General Information of the Compound
Compound ID
CP0411862
Compound Name
1-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-N,N-dimethylindole-3-sulfonamide
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Structure
Formula
C22H25ClN4O4S2
Molecular Weight
509.053
Canonical SMILES
CN(C)S(=O)(=O)c1cn(Cc2nc3cc(Cl)ccc3n2CCCS(C)(=O)=O)c2ccccc12
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InChI
InChI=1S/C22H25ClN4O4S2/c1-25(2)33(30,31)21-14-26(19-8-5-4-7-17(19)21)15-22-24-18-13-16(23)9-10-20(18)27(22)11-6-12-32(3,28)29/h4-5,7-10,13-14H,6,11-12,15H2,1-3H3
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InChIKey
KXEBAHZXFYBNHJ-UHFFFAOYSA-N
Physicochemical Property
logP
3.3777
Rotatable Bonds
8
Heavy Atom Count
33
Polar Areas
94.27
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
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: 145951104
ChEMBL ID
CHEMBL4175427
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: PT00459, Fusion glycoprotein F0
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000668 HEp-2 Homo sapiens (Human)  1
1
EC50 = 10 nM
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