Details of the Drug

General Information of Drug (ID: DMVYGBU)

Drug Name

Methyl 2-(2-oxohexadecanamido)acetate

Synonyms

Methyl 2-(2-oxohexadecanamido)acetate; SCHEMBL1873320

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): 2

Molecular Weight (mw)

341.5

Logarithm of the Partition Coefficient (xlogp)

6.1

Rotatable Bond Count (rotbonds)

17

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C19H35NO4
IUPAC Name: methyl 2-(2-oxohexadecanoylamino)acetate
Canonical SMILES: CCCCCCCCCCCCCCC(=O)C(=O)NCC(=O)OC
InChI: InChI=1S/C19H35NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(21)19(23)20-16-18(22)24-2/h3-16H2,1-2H3,(H,20,23)
InChIKey: PZEVUHTWLYMLFR-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.