Details of the Drug

General Information of Drug (ID: DMNPA2C)

Drug Name
PMID24946214C3b
Synonyms GTPL8618; BDBM50021350
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 330.2
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 7
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 4
Chemical Identifiers
Formula
C17H23BN2O4
IUPAC Name
[(1R)-3-methyl-1-[3-(1-oxoisoquinolin-2-yl)propanoylamino]butyl]boronic acid
Canonical SMILES
B([C@H](CC(C)C)NC(=O)CCN1C=CC2=CC=CC=C2C1=O)(O)O
InChI
InChI=1S/C17H23BN2O4/c1-12(2)11-15(18(23)24)19-16(21)8-10-20-9-7-13-5-3-4-6-14(13)17(20)22/h3-7,9,12,15,23-24H,8,10-11H2,1-2H3,(H,19,21)/t15-/m0/s1
InChIKey
QCKLWTRAVKQTPI-HNNXBMFYSA-N
Cross-matching ID
PubChem CID
90645049
ChEBI ID
CHEMBL3287940
TTD ID
D0Y6HD
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Proteasome beta-5 (PS beta-5) TT68GPI PSB5_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Optimization of peptidomimetic boronates bearing a P3 bicyclic scaffold as proteasome inhibitors. Eur J Med Chem. 2014 Aug 18;83:1-14.