Details of the Drug

General Information of Drug (ID: DM3HJX7)

Drug Name
Ibogaine
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 310.4
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C20H26N2O
IUPAC Name
(1R,15R,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene
Canonical SMILES
CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC
InChI
InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13+,17+,20+/m1/s1
InChIKey
HSIBGVUMFOSJPD-CFDPKNGZSA-N
Cross-matching ID
PubChem CID
197060
ChEBI ID
CHEMBL1215855
CAS Number
83-74-9
TTD ID
D0P0XA
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Neuronal acetylcholine receptor alpha-2/alpha-3 (CHRNA2/A3) TTMT0HG ACHA2_HUMAN ; ACHA3_HUMAN Antagonist [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Protein transport protein Sec24D (SEC24D) OTXR3KC9 SC24D_HUMAN Drug Response [2]
Sodium channel protein type 5 subunit alpha (SCN5A) OTGYZWR6 SCN5A_HUMAN Gene/Protein Processing [3]
Sodium-dependent dopamine transporter (SLC6A3) OT39XG28 SC6A3_HUMAN Gene/Protein Processing [2]
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References

1 Antagonism of alpha 3 beta 4 nicotinic receptors as a strategy to reduce opioid and stimulant self-administration. Eur J Pharmacol. 2002 Mar 1;438(1-2):99-105.
2 Pharmacological Chaperones of the Dopamine Transporter Rescue Dopamine Transporter Deficiency Syndrome Mutations in Heterologous Cells. J Biol Chem. 2016 Oct 14;291(42):22053-22062. doi: 10.1074/jbc.M116.749119. Epub 2016 Aug 23.
3 Anti-addiction drug ibogaine inhibits voltage-gated ionic currents: a study to assess the drug's cardiac ion channel profile. Toxicol Appl Pharmacol. 2013 Dec 1;273(2):259-68. doi: 10.1016/j.taap.2013.05.012. Epub 2013 May 22.