Details of the Drug

General Information of Drug (ID: DM9WPIH)

• Drug Name: Ergonovine maleate
• Synonyms: Ergomet; Ergometrin maleate; Ergometrine acid maleate; Ergometrine hydrogen maleate; Ergometrine maleate (1:1); Ergonovine hydrogen maleate; Ergonovine maleate; Ergonovine maleate (USP); Ergonovine maleate [USP]; Ergonovine maleate salt; Ergonovine, maleate (1:1); Ergonovine, maleate (1:1) (salt); Ergotocin maleate; Ermetrin; Metriclavin; Oxytocic; Cornocentin; Crude ergot; D-Ergonovine maleate; YMH3D0ZJWV; ergometrine maleate; 129-51-1; CHEBI:31554; EINECS 204-953-5; NSC 93752; UNII-YMH3D0ZJWV
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight; 441.5
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 5
  Hydrogen Bond Donor Count; 5
  Hydrogen Bond Acceptor Count; 7
• Chemical Identifiers:
  Formula: C23H27N3O6
  IUPAC Name: (6aR,9R)-N-[(2S)-1-hydroxypropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid
  Canonical SMILES: CC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C.C(=CC(=O)O)C(=O)O
  InChI: InChI=1S/C19H23N3O2.C4H4O4/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;5-3(6)1-2-4(7)8/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24);1-2H,(H,5,6)(H,7,8)/b;2-1-/t11-,13+,17+;/m0./s1
  InChIKey: YREISLCRUMOYAY-IIPCNOPRSA-N
• Cross-matching ID:
  PubChem CID: 6437065
  ChEBI ID: CHEMBL31554
  CAS Number: 129-51-1
  INTEDE ID: DR0598
• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 3A4 (CYP3A4) Main DME	DE4LYSA	CP3A4_HUMAN	Substrate	[1]

References

• [1] 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.