DOBUTAMINE

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
ATC C01CA07
UNII 3S12J47372
EPA CompTox DTXSID3022958

Structure

InChI Key JRWZLRBJNMZMFE-UHFFFAOYSA-N
Smiles CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1
InChI
InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H23NO3
Molecular Weight 301.39
AlogP 2.96
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 72.72
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 22.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Lyase
- - - 390-890 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
150-470 - - - -
Homo sapiens
- - - 480-890 -
Mus musculus
- - - 390 -
Plasmodium yoelii yoelii
- 3.7-3.7 - - -

Cross References

Resources Reference
ChEBI 4670
ChEMBL CHEMBL926
DrugBank DB00841
DrugCentral 937
FDA SRS 3S12J47372
Human Metabolome Database HMDB0014979
Guide to Pharmacology 535
KEGG C06967
PharmGKB PA449381
PubChem 36811
SureChEMBL SCHEMBL21237
CONTENTS