General Information of the Compound
Compound ID
CP0134145
Compound Name
2-methyl-1-(4-methylphenyl)sulfonyl-benzimidazole
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Structure
Formula
C15H14N2O2S
Molecular Weight
286.356
Canonical SMILES
Cc1nc2ccccc2n1S(=O)(=O)c1ccc(C)cc1
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InChI
InChI=1S/C15H14N2O2S/c1-11-7-9-13(10-8-11)20(18,19)17-12(2)16-14-5-3-4-6-15(14)17/h3-10H,1-2H3
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InChIKey
CTZWJTPVNUHRKA-UHFFFAOYSA-N
Physicochemical Property
logP
2.89014
Rotatable Bonds
2
Heavy Atom Count
20
Polar Areas
51.96
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
20

"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: 755364
ChEMBL ID
CHEMBL1411903
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: PT06109, Geminin
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480 Homo sapiens (Human)  1
1
Potency ~ 461.1 nM
   TI
   LI
   LO
   TS
Protein ID: PT03645, Nucleotide-binding oligomerization domain-containing protein 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 > 20000 nM
   TI
   LI
   LO
   TS
Protein ID: PT03970, Nucleotide-binding oligomerization domain-containing protein 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 > 20000 nM
   TI
   LI
   LO
   TS