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

General Information of Drug (ID: DR1052)
Drug Name
Methylergometrine
Synonyms
Metenarin; Methergen; Methergin; Methergine; Methylergobasin; Methylergobasine; Methylergobrevin; Methylergometrin; Methylergometrine; Methylergometrine [INN:BAN]; Methylergometrine maleate; Methylergometrinum; Methylergometrinum [INN-Latin]; Methylergonovin; Metilergometrina; Metilergometrina [DCIT]; Metilergometrinio [INN-Spanish]; Partergin; Basofortina; Ergometrine, methyl-; Lysergic acid butanolamide; ME 277; methylergonovine; D-Lysergic acid-(+)-butanolamide-(2); D-Lysergic acid-dl-hydroxybutylamide-2; UNII-W53L6FE61V
Indication Migraine [ICD11: 8A80] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 339.4 Topological Polar Surface Area 68.4
Heavy Atom Count 25 Rotatable Bond Count 4
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
8226
PubChem SID
7979943 ; 8155761 ; 11335532 ; 11360771 ; 11363157 ; 11365719 ; 11368281 ; 11371623 ; 11376443 ; 11461743 ; 11484282 ; 11488429 ; 11490318 ; 11494077 ; 14777917 ; 26751766 ; 29226945 ; 46507746 ; 47216702 ; 47515240 ; 47588916 ; 47662201 ; 47885332 ; 47885333 ; 48110372 ; 48184922 ; 48334408 ; 48416242 ; 49699341 ; 49965412 ; 50104453 ; 57324864 ; 75350935 ; 85788317 ; 85789357 ; 90341291 ; 92729787 ; 96024895 ; 104171343 ; 104317266 ; 123085521 ; 123109975 ; 124750004 ; 124882912 ; 124882913 ; 127346532 ; 127346533 ; 134338249 ; 134973870 ; 135650591
ChEBI ID
CHEBI:92607
CAS Number
113-42-8
TTD Drug ID
D05AHE
Formula
C20H25N3O2
Canonical SMILES
CCC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C
InChI
1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1
InChIKey
UNBRKDKAWYKMIV-QWQRMKEZSA-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
MR005749 Methylergometrine 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 Methylergometrine was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 Modulation of cytochrome P450 metabolism by ergonovine and dihydroergotamine. Vet Hum Toxicol. 2003 Feb;45(1):6-9.

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