Details of the Drug

General Information of Drug (ID: DMDV8MK)

Drug Name
CALDARET HYDRATE
Synonyms MCC-135; Caldaret hydrate; 5-Methyl-2-(1-piperazinyl)benzenesulfonic acid monohydrate
Indication
Disease Entry ICD 11 Status REF
Cardiovascular disease BA00-BE2Z Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 274.34
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 2
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 6
Chemical Identifiers
Formula
C11H18N2O4S
IUPAC Name
5-methyl-2-piperazin-1-ylbenzenesulfonic acid;hydrate
Canonical SMILES
CC1=CC(=C(C=C1)N2CCNCC2)S(=O)(=O)O.O
InChI
InChI=1S/C11H16N2O3S.H2O/c1-9-2-3-10(11(8-9)17(14,15)16)13-6-4-12-5-7-13;/h2-3,8,12H,4-7H2,1H3,(H,14,15,16);1H2
InChIKey
ZRQKZWAOIRVBFD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9816981
CAS Number
192509-24-3
TTD ID
D06FOL
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
Sodium/calcium exchanger (SLC) TT619TC NOUNIPROTAC Modulator [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Caldaret, an intracellular Ca2+ handling modulator, limits infarct size of reperfused canine heart. J Pharmacol Sci. 2007 Feb;103(2):222-33.