General Information of the Compound
Compound ID
CP0411086
Compound Name
1-(1-phenyl-1H-tetrazol-5-ylthio)propan-2-one
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Synonyms
1-(1-phenyl-1H-tetrazol-5-ylthio)propan-2-one
CHEMBL1082938
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Structure
Formula
C11H11N3OS
Molecular Weight
233.296
Canonical SMILES
CC(=O)CSc1cnnn1-c1ccccc1
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InChI
InChI=1S/C11H11N3OS/c1-9(15)8-16-11-7-12-13-14(11)10-5-3-2-4-6-10/h2-7H,8H2,1H3
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InChIKey
ZEWXXPJFFAXSFB-UHFFFAOYSA-N
Physicochemical Property
logP
1.9484
Rotatable Bonds
4
Heavy Atom Count
16
Polar Areas
47.78
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
16

"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: 46890076
ChEMBL ID
CHEMBL1082938
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 = 14500 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 1-(1-phenyl-1H-tetrazol-5-ylthio)propan-2-one )
Drug Name 1-(1-phenyl-1H-tetrazol-5-ylthio)propan-2-one
Target(s)
Corticosteroid 11-beta-dehydrogenase 1 (HSD11B1)
Inhibitor