Details of the Drug

General Information of Drug (ID: DMV2XUM)

Drug Name
BRL50481
Synonyms BRL-50481; BRL 50481
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 (mw) 244.27
Logarithm of the Partition Coefficient (xlogp) 1.3
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C9H12N2O4S
IUPAC Name
N,N,2-trimethyl-5-nitrobenzenesulfonamide
Canonical SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)N(C)C
InChI
InChI=1S/C9H12N2O4S/c1-7-4-5-8(11(12)13)6-9(7)16(14,15)10(2)3/h4-6H,1-3H3
InChIKey
IFIUFCJFLGCQPH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2921148
ChEBI ID
CHEMBL484928
CAS Number
433695-36-4
TTD ID
D00MBG
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP 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
Phosphodiesterase 7B (PDE7B) TTWIEY9 PDE7B_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5154).
2 New classes of PDE7 inhibitors identified by a fission yeast-based HTS. J Biomol Screen. 2010 Apr;15(4):359-67.