Details of the Drug

General Information of Drug (ID: DMOG1Q4)

Drug Name
HC-056456
Synonyms HC056456
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) 306.3
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C12H6N2O4S2
IUPAC Name
[5-oxido-4-(thiophene-2-carbonyl)-1,2,5-oxadiazol-5-ium-3-yl]-thiophen-2-ylmethanone
Canonical SMILES
C1=CSC(=C1)C(=O)C2=NO[N+](=C2C(=O)C3=CC=CS3)[O-]
InChI
InChI=1S/C12H6N2O4S2/c15-11(7-3-1-5-19-7)9-10(14(17)18-13-9)12(16)8-4-2-6-20-8/h1-6H
InChIKey
RUQGCDMXFBOTMW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
573747
ChEBI ID
CHEMBL570345
CAS Number
7733-96-2
TTD ID
D05SRQ
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cation channel sperm-associated protein 1 (CatSper1) TT5CISB CTSR1_HUMAN Blocker (channel blocker) [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: 4212).
2 Pharmacological targeting of native CatSper channels reveals a required role in maintenance of sperm hyperactivation. PLoS One. 2009 Aug 31;4(8):e6844.