Details of the Drug

General Information of Drug (ID: DMTJ384)

Drug Name
18-Methoxycoronaridine
Synonyms 18-methoxycoronaridine; 308123-60-6; DTXSID40437331
Indication
Disease Entry ICD 11 Status REF
Drug abuse 6C4G.1Z Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 368.5
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C22H28N2O3
IUPAC Name
methyl (1S,15R,17R,18S)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
Canonical SMILES
COCC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC
InChI
InChI=1S/C22H28N2O3/c1-26-10-8-15-11-14-12-22(21(25)27-2)19-17(7-9-24(13-14)20(15)22)16-5-3-4-6-18(16)23-19/h3-6,14-15,20,23H,7-13H2,1-2H3/t14-,15+,20+,22-/m1/s1
InChIKey
DTJQBBHYRQYDEG-SVBQBFEESA-N
Cross-matching ID
PubChem CID
15479177
CAS Number
308123-60-6
UNII
KX8NQX91Z8
DrugBank ID
DB15096
TTD ID
D08BKH

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
Potassium voltage-gated channel subfamily H member 2 (KCNH2) OTZX881H KCNH2_HUMAN Gene/Protein Processing [2]
Sodium channel protein type 5 subunit alpha (SCN5A) OTGYZWR6 SCN5A_HUMAN Gene/Protein Processing [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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 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.