Details of the Drug

General Information of Drug (ID: DMDFUBH)

Drug Name

Piperazine derivative 5

Synonyms

PMID26936077-Compound-16

Indication

Disease Entry	ICD 11	Status	REF
Atopic dermatitis	EA80	Patented	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

283.37

Topological Polar Surface Area (xlogp)

-1.1

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C14H25N3O3
IUPAC Name: 1-[4-(6-aminohexanoyl)piperazin-1-yl]butane-1,3-dione
Canonical SMILES: CC(=O)CC(=O)N1CCN(CC1)C(=O)CCCCCN
InChI: InChI=1S/C14H25N3O3/c1-12(18)11-14(20)17-9-7-16(8-10-17)13(19)5-3-2-4-6-15/h2-11,15H2,1H3
InChIKey: ISBLYNHHDOKBBQ-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Proteinase activated receptor 2 (PAR2)	TTQR74A	PAR2_HUMAN	Antagonist	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Protease activated receptor 2 (PAR2) modulators: a patent review (2010-2015).Expert Opin Ther Pat. 2016;26(4):471-83.