CALDARET MONOHYDRATE

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 2SH110E854

Structure
InChI Key ZRQKZWAOIRVBFD-UHFFFAOYSA-N
Smile Cc1ccc(N2CCNCC2)c(S(=O)(=O)O)c1.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

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H18N2O4S
Molecular Weight 274.34
AlogP 0.65
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 69.64
Molecular species ZWITTERION
Aromatic Rings 1.0
Heavy Atoms 17.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Heart Failure 2 D006333 ClinicalTrials
Myocardial Infarction 2 D009203 ClinicalTrials

Cross References

Resources Reference
ChEMBL CHEMBL4297401
EPA CompTox DTXSID20431256
FDA SRS 2SH110E854
PubChem 9816981
SureChEMBL SCHEMBL2853338
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