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
Structure
3D MOL is unavailable 2D MOL
#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
YREISLCRUMOYAY-IIPCNOPRSA-N
InChIKey
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
Cross-matching ID
PubChem CID
6437065
ChEBI ID
CHEBI:31554
CAS Number
129-51-1
INTEDE ID
DR0598

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.