Details of the Drug

General Information of Drug (ID: DMKV17L)

Drug Name

1-phenyl-4-(1-phenyl-1H-tetrazol-5-yl)butan-2-one

Synonyms

CHEMBL1083423; 1-phenyl-4-(1-phenyl-1H-tetrazol-5-yl)butan-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)

292.33

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C17H16N4O
IUPAC Name: 1-phenyl-4-(1-phenyltetrazol-5-yl)butan-2-one
Canonical SMILES: C1=CC=C(C=C1)CC(=O)CCC2=NN=NN2C3=CC=CC=C3
InChI: InChI=1S/C17H16N4O/c22-16(13-14-7-3-1-4-8-14)11-12-17-18-19-20-21(17)15-9-5-2-6-10-15/h1-10H,11-13H2
InChIKey: FPYZSRILLJGVMX-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.