Details of the Drug

General Information of Drug (ID: DMORPBA)

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

Disease Entry	ICD 11	Status	REF
Alzheimer disease	8A20	Approved	[1]

Therapeutic Class

Vasodilator Agents

Affected Organisms

Humans and other mammals

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

591.7

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

ADMET Property

Elimination: The ratio of the eliminated dose via urine after intravenous and oral administration is 8.4% and 2% respectively []
Half-life: The concentration or amount of drug in body reduced by one-half in 13 hours [2]
Metabolism: The drug is metabolized via the hepatic [3]
Vd: The volume of distribution (Vd) of drug is 2 L/kg []

Chemical Identifiers

Formula: C33H45N5O5
IUPAC Name: N-[2-hydroxy-7-(2-methylbutan-2-yl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
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

Cross-matching ID

PubChem CID: 592735
UNII: X3S33EX3KW
DrugBank ID: DB01049
TTD ID: D02IQY

Drug ADMET Endpoint Profile (DAE)^NEW

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Monoamine oxidase (MAO)	TT32XQJ	NOUNIPROTAC	Modulator	[4]

Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	FDA Approved Drug Products from FDA Official Website. 2009. Application Number: (ANDA) 081113.
2	Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
3	Ebstie YA, Abay SM, Tadesse WT, Ejigu DA: Tafenoquine and its potential in the treatment and relapse prevention of Plasmodium vivax malaria: the evidence to date. Drug Des Devel Ther. 2016 Jul 26;10:2387-99. doi: 10.2147/DDDT.S61443. eCollection 2016.
4	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.