Details of the Drug

General Information of Drug (ID: DMZM9AI)

Drug Name

1-phenyl-2-(1-phenyl-1H-tetrazol-5-yloxy)ethanone

Synonyms

CHEMBL1082497; 1-phenyl-2-(1-phenyl-1H-tetrazol-5-yloxy)ethanone

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)

279.29

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C16H13N3O2
IUPAC Name: 1-phenyl-2-(3-phenyltriazol-4-yl)oxyethanone
Canonical SMILES: C1=CC=C(C=C1)C(=O)COC2=CN=NN2C3=CC=CC=C3
InChI: InChI=1S/C16H13N3O2/c20-15(13-7-3-1-4-8-13)12-21-16-11-17-18-19(16)14-9-5-2-6-10-14/h1-11H,12H2
InChIKey: NFBZAZXCZDAVSL-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.