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]
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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

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]

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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.