General Information of the Compound
Compound ID
CP0502303
Compound Name
1-(3,4-dimethoxyphenyl)-2-(1-methyl-1H-tetrazol-5-ylthio)ethanone
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Structure
Formula
C13H15N3O3S
Molecular Weight
293.348
Canonical SMILES
COc1ccc(cc1OC)C(=O)CSc1cnnn1C
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InChI
InChI=1S/C13H15N3O3S/c1-16-13(7-14-15-16)20-8-10(17)9-4-5-11(18-2)12(6-9)19-3/h4-7H,8H2,1-3H3
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InChIKey
NURHBBZNPLSWAD-UHFFFAOYSA-N
Physicochemical Property
logP
1.8073
Rotatable Bonds
6
Heavy Atom Count
20
Polar Areas
66.24
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
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: 46890168
ChEMBL ID
CHEMBL1083883
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 = 2180 nM
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