Details of the Drug

General Information of Drug (ID: DMS9QA7)

Drug Name
PMID27998201-Compound-22
Indication
Disease Entry ICD 11 Status REF
Alzheimer disease 8A20 Patented [1]
Neurodegenerative disorder 8A20-8A23 Patented [1]
Osteoarthritis FA00-FA05 Patented [1]
Pancreatitis DC31-DC34 Patented [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 190.16
Logarithm of the Partition Coefficient (xlogp) 2.1
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C9H6N2O3
IUPAC Name
5-nitroquinolin-8-ol
Canonical SMILES
C1=CC2=C(C=CC(=C2N=C1)O)[N+](=O)[O-]
InChI
InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H
InChIKey
RJIWZDNTCBHXAL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
19910
ChEBI ID
CHEMBL67121
CAS Number
4008-48-4
UNII
A8M33244M6
DrugBank ID
DB01422
TTD ID
D0KG9M
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
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cathepsin B (CTSB) TTF2LRI CATB_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Cathepsin B and L inhibitors: a patent review (2010 - present).Expert Opin Ther Pat. 2017 Jun;27(6):643-656.