General Information of the Compound
Compound ID
CP0387317
Compound Name
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-methylbenzimidazole
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Structure
Formula
C22H28N4O2S
Molecular Weight
412.559
Canonical SMILES
Cn1c(nc2ccccc12)N1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(C)(C)C
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InChI
InChI=1S/C22H28N4O2S/c1-22(2,3)17-9-11-18(12-10-17)29(27,28)26-15-13-25(14-16-26)21-23-19-7-5-6-8-20(19)24(21)4/h5-12H,13-16H2,1-4H3
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InChIKey
ZXXAQIIUZYAKBP-UHFFFAOYSA-N
Physicochemical Property
logP
3.3817
Rotatable Bonds
3
Heavy Atom Count
29
Polar Areas
58.44
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 49713163
ChEMBL ID
CHEMBL2425590
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: PT01107, 11-beta-hydroxysteroid dehydrogenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 4800 nM
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