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

General Information of Drug (ID: DR5652)
Drug Name
Ergoloid mesylate
Synonyms
Alkergot; Circanol; Gerimal; Hydergin; Ischelium; Redergin; Trigot; Dihydroergotoxin Mesilat; Dihydroergotoxinmesylate; Dihydroergotoxin methanesulfonate; Dihydroergotoxine methanesulfonate; Dihydroergotoxine methanesulphonate; Ergoloid Mesylates [USAN]; Hydergine LC; Hydrogenated Ergot Alkaloids; Alkergot (TN); Cicanol (TN); Deapril-ST; Gerimal (TN); Hydergina (TN); Hydergine (TN); Niloric (TN); Redergin (TN); Redizork (TN)
Indication Alzheimer disease [ICD11: 8A20] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 591.7 Topological Polar Surface Area 118
Heavy Atom Count 43 Rotatable Bond Count 5
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 6
Cross-matching ID
PubChem CID
592735
TTD Drug ID
D02IQY
Formula
C33H45N5O5
Canonical SMILES
CCC(C)(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O
InChI
InChI=1S/C33H45N5O5/c1-7-31(4,5)27-29(40)37-13-9-12-25(37)33(42)38(27)30(41)32(43-33,18(2)3)35-28(39)20-14-22-21-10-8-11-23-26(21)19(16-34-23)15-24(22)36(6)17-20/h8,10-11,16,18,20,22,24-25,27,34,42H,7,9,12-15,17H2,1-6H3,(H,35,39)
InChIKey
YLXBZBPHTNJZQE-UHFFFAOYSA-N
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
Ergoloid mesylate M1 PDM013199 N. A. Hydrolysis - Hydrolysis of cyclic tertiary carboxamide 1 Human
Ergoloid mesylate M2 PDM013200 N. A. Hydrolysis - Hydrolysis of cyclic tertiary carboxamide 1 Human
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 FDA Approved Drug Products from FDA Official Website. 2009. Application Number: (ANDA) 081113.
2 DrugBank(Pharmacology-Metabolism):Ergoloid mesylate

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