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
CHEBI:93472
CAS Number
433695-36-4
TTD ID
D00MBG

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.