Details of the Drug

General Information of Drug (ID: DMBKU9M)

Drug Name

Methyl 2-(2-oxo-8-phenyloctanamido)acetate

Synonyms

CHEMBL488440

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)

305.4

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C17H23NO4
IUPAC Name: methyl 2-[(2-oxo-8-phenyloctanoyl)amino]acetate
Canonical SMILES: COC(=O)CNC(=O)C(=O)CCCCCCC1=CC=CC=C1
InChI: InChI=1S/C17H23NO4/c1-22-16(20)13-18-17(21)15(19)12-8-3-2-5-9-14-10-6-4-7-11-14/h4,6-7,10-11H,2-3,5,8-9,12-13H2,1H3,(H,18,21)
InChIKey: MUJNYULVHMASQZ-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cytosolic phospholipase A2 (GIVA cPLA2)	TTT1JVS	PA24A_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Structure-activity relationships of natural and non-natural amino acid-based amide and 2-oxoamide inhibitors of human phospholipase A(2) enzymes. Bioorg Med Chem. 2008 Dec 15;16(24):10257-69.