Details of the Drug

General Information of Drug (ID: DMLG8Q2)

Drug Name

(S)-tert-Butyl 4-(2-oxohexadecanamido)pentanoate

Synonyms

CHEMBL462362

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)

425.6

Logarithm of the Partition Coefficient (xlogp)

7.8

Rotatable Bond Count (rotbonds)

20

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C25H47NO4
IUPAC Name: tert-butyl (4S)-4-(2-oxohexadecanoylamino)pentanoate
Canonical SMILES: CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](C)CCC(=O)OC(C)(C)C
InChI: InChI=1S/C25H47NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)24(29)26-21(2)19-20-23(28)30-25(3,4)5/h21H,6-20H2,1-5H3,(H,26,29)/t21-/m0/s1
InChIKey: MWODQGJPDWEORS-NRFANRHFSA-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.