Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR1758)
Drug Name
Dobutamine hydrochloride
Synonyms
Dobutamina clorhidrato [Spanish]; Dobutamine (hydrochloride); Dobutamine Hcl; Dobutamine hydrochloride; Dobutrex; Inotrex; DL-Dobutamine hydrochloride; LY 46236; S-1000; (+-)-4-(2-((3-(p-Hydroxyphenyl)-1-methylpropyl)amino)ethyl)pyrocatechol hydrochloride; 1,2-Benzenediol, 4-[2-[[3-(4-hydroxyphenyl)-1-methylpropyl]amino]ethyl]-, hydrochloride (1:1); 4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol hydrochloride; 49745-95-1; 52663-81-7; EINECS 256-464-1; MFCD00153795; NSC 299583
Indication Congestive heart failure [ICD11: BD10] Approved [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 337.8 Topological Polar Surface Area 72.7
Heavy Atom Count 23 Rotatable Bond Count 7
Hydrogen Bond Donor Count 5 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
65324
ChEBI ID
CHEBI:4671
CAS Number
49745-95-1
TTD Drug ID
D0J7RK
Formula
C18H24ClNO3
Canonical SMILES
CC(CCC1=CC=C(C=C1)O)NCCC2=CC(=C(C=C2)O)O.Cl
InChI
1S/C18H23NO3.ClH/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;1H
InChIKey
BQKADKWNRWCIJL-UHFFFAOYSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
3-O-methyl dobutamine DM000121 N. A. Conjugation - Methylation 1 [2] , [3] , [4]
Acid-hydrolyzed dobutamine DM000123 N. A. Unclear 1 [3]
3-O-methyldobutamine sulfate DM000122 N. A. Conjugation - Conjugation 2 [2] , [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR003084 Dobutamine hydrochloride 3-O-methyl dobutamine Conjugation - Methylation COMT [2], [3], [4]
MR003085 Dobutamine hydrochloride Acid-hydrolyzed dobutamine Unclear Unclear [3]
MR003083 3-O-methyl dobutamine 3-O-methyldobutamine sulfate Conjugation - Conjugation Unclear [2], [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Catechol O-methyltransferase (COMT) DME0043 Homo sapiens
COMT_HUMAN
2.1.1.6
[2]
References
1 Dobutamine Hydrochloride was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 Catechol-O-methyltransferase: substrate-specificity and stereoselectivity for beta-adrenoceptor agents. Xenobiotica. 1986 Jan;16(1):47-52.
3 3-O-methyldobutamine, a major metabolite of dobutamine in humans Drug Metab Dispos. 2002 May;30(5):519-24. doi: 10.1124/dmd.30.5.519.
4 LABEL:OBUTAMINE HYDROCHLORIDE IN DEXTROSE- dobutamine hydrochloride injection

If you find any error in data or bug in web service, please kindly report it to Dr. Yin and Dr. Li.