Details of the Drug

General Information of Drug (ID: DMFSXTJ)

Drug Name

(S)-Ethyl 6-(2-oxohexadecanamido)decanoate

Synonyms

CHEMBL462543

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)

467.7

Logarithm of the Partition Coefficient (xlogp)

9.3

Rotatable Bond Count (rotbonds)

25

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C28H53NO4
IUPAC Name: ethyl (6S)-6-(2-oxohexadecanoylamino)decanoate
Canonical SMILES: CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCCC)CCCCC(=O)OCC
InChI: InChI=1S/C28H53NO4/c1-4-7-9-10-11-12-13-14-15-16-17-18-23-26(30)28(32)29-25(21-8-5-2)22-19-20-24-27(31)33-6-3/h25H,4-24H2,1-3H3,(H,29,32)/t25-/m0/s1
InChIKey: HEZLMGZNPUCJHH-VWLOTQADSA-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.