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

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

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.