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

General Information of Drug (ID: DR0597)
Drug Name
Ergometrine
Synonyms
Ergobasin; Ergobasine; Ergoklinine; Ergometrin; Ergometrina; Ergometrina [INN-Spanish]; Ergometrine; Ergometrine [INN:BAN]; Ergometrinum; Ergometrinum [INN-Latin]; Ergostetrine; Ergotocine; Lysergic acid propanolamide; Basergin; D-Lysergic acid-L-propanolamide; ERGONOVINE; Margonovine; Neofemergen; Secacornin; Secometrin; 60-79-7; D-Lysergic acid 1-hydroxymethylethylamide; L-Lysergic-L(beta-hydroxyisopropylamide); N-(alpha-(Hydroxymethyl)ethyl)-D-lysergamide; UNII-WH41D8433D
Indication Postpartum haemorrhage [ICD11: JA43] Phase 4 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 325.4 Topological Polar Surface Area 68.4
Heavy Atom Count 24 Rotatable Bond Count 3
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
443884
PubChem SID
9746 ; 15025041 ; 17182857 ; 36887065 ; 46506922 ; 48334665 ; 48483985 ; 49965408 ; 50276154 ; 57404547 ; 96024601 ; 99313644 ; 103346479 ; 104630924 ; 124558742 ; 124882896 ; 134224213 ; 134337542 ; 134970548 ; 135650238 ; 136290435 ; 137002473 ; 141839365 ; 144205575 ; 160870074 ; 160964585 ; 175268027 ; 179230507 ; 226457497 ; 241108708 ; 241201451 ; 242083485 ; 252215367 ; 252348890
ChEBI ID
CHEBI:4822
CAS Number
60-79-7
TTD Drug ID
D0C1IW
Formula
C19H23N3O2
Canonical SMILES
CC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C
InChI
1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1
InChIKey
WVVSZNPYNCNODU-XTQGRXLLSA-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
Unclear DM009999 N. A. Unclear 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR007138 Ergometrine Unclear Unclear CYP3A4 [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 ClinicalTrials.gov (NCT01236482) Oxytocin in Cesarean Delivery.
2 Rational prescription of drugs within similar therapeutic or structural class for gastrointestinal disease treatment: drug metabolism and its related interactions. World J Gastroenterol. 2007 Nov 14;13(42):5618-28.

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