Details of the Drug

General Information of Drug (ID: DMSUC85)

Drug Name

1-(1-phenyl-1H-tetrazol-5-ylthio)propan-2-one

Synonyms

CHEMBL1082938; 1-(1-phenyl-1H-tetrazol-5-ylthio)propan-2-one

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

233.29

Logarithm of the Partition Coefficient (xlogp)

1.9

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C11H11N3OS
IUPAC Name: 1-(3-phenyltriazol-4-yl)sulfanylpropan-2-one
Canonical SMILES: CC(=O)CSC1=CN=NN1C2=CC=CC=C2
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
InChIKey: ZEWXXPJFFAXSFB-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Corticosteroid 11-beta-dehydrogenase 1 (HSD11B1)	TTN7BL9	DHI1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Corticosteroid 11-beta-dehydrogenase 1 (HSD11B1)	DTT	HSD11B1	2.03E-01	-0.01	-0.08

Molecular Expression Atlas (MEA)

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References

1	Modulation of 11beta-hydroxysteroid dehydrogenase type 1 activity by 1,5-substituted 1H-tetrazoles. Bioorg Med Chem Lett. 2010 Jun 1;20(11):3265-71.