Details of the Drug

General Information of Drug (ID: DMN9W56)

Drug Name

PERIPENTADENINE

Synonyms

peripentadenine; AC1L4L4R; Hexanamide, N-(3-(2-(2-(2-hydroxy-6-methylphenyl)-2-oxoethyl)-1-pyrrolidinyl)propyl)-; CHEMBL608830; 87201-37-4

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): 1

Molecular Weight (mw)

374.5

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C22H34N2O3
IUPAC Name: N-[3-[2-[2-(2-hydroxy-6-methylphenyl)-2-oxoethyl]pyrrolidin-1-yl]propyl]hexanamide
Canonical SMILES: CCCCCC(=O)NCCCN1CCCC1CC(=O)C2=C(C=CC=C2O)C
InChI: InChI=1S/C22H34N2O3/c1-3-4-5-12-21(27)23-13-8-15-24-14-7-10-18(24)16-20(26)22-17(2)9-6-11-19(22)25/h6,9,11,18,25H,3-5,7-8,10,12-16H2,1-2H3,(H,23,27)
InChIKey: LZFMYZNYVOKFEE-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

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
Opioid receptor delta (OPRD1)	DTT	OPRD1	5.52E-01	0.03	0.23

Molecular Expression Atlas (MEA)

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References

1	Alkaloids with human delta-opioid receptor binding affinity from the Australian rainforest tree Peripentadenia mearsii. J Nat Prod. 2007 Dec;70(12):1946-50.