Details of the Drug

General Information of Drug (ID: DMNU9WV)

Drug Name

Tert-Butyl 3-(2-oxo-8-phenyloctanamido)propanoate

Synonyms

CHEMBL488918

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

361.5

Logarithm of the Partition Coefficient (xlogp)

4.1

Rotatable Bond Count (rotbonds)

13

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C21H31NO4
IUPAC Name: tert-butyl 3-[(2-oxo-8-phenyloctanoyl)amino]propanoate
Canonical SMILES: CC(C)(C)OC(=O)CCNC(=O)C(=O)CCCCCCC1=CC=CC=C1
InChI: InChI=1S/C21H31NO4/c1-21(2,3)26-19(24)15-16-22-20(25)18(23)14-10-5-4-7-11-17-12-8-6-9-13-17/h6,8-9,12-13H,4-5,7,10-11,14-16H2,1-3H3,(H,22,25)
InChIKey: BTVXYIHQAQOQLT-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]

------------------------------------------------------------------------------------

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.