General Information of Drug (ID: DMH2CKX)

Drug Name
METHOCTRAMINE
Synonyms
Methoctramine; CHEBI:73339; UNII-NVJ76B897D; CHEMBL27673; NVJ76B897D; n,n'-bis{6-[(2-methoxybenzyl)amino]hexyl}octane-1,8-diamine; N1,N8-bis(6-(2-methoxybenzylamino)hexyl)octane-1,8-diamine; N,N'-bis[6-[(2-Methoxyphenyl)methylamino]hexyl]octane-1,8-diamine; N,N'-Bis(6-((2-methoxyphenyl)methylamino)hexyl)octane-1,8-diamine; N,N'-Bis[6-[[(2-methoxyphenyl)methyl]amino]hexyl]-1,8-octanediamine; N,N'-Bis(6-(((2-methoxyphenyl)methyl)amino)hexyl)-1,8-octanediamine; Methoctramine free base; NCGC00015626-01; Lopac-M-105
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski):
3
Molecular Weight 728.7
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 29
Hydrogen Bond Donor Count 8
Hydrogen Bond Acceptor Count 6
Chemical Identifiers
Formula
C36H66Cl4N4O2
IUPAC Name
N,N'-bis[6-[(2-methoxyphenyl)methylamino]hexyl]octane-1,8-diamine;tetrahydrochloride
Canonical SMILES
COC1=CC=CC=C1CNCCCCCCNCCCCCCCCNCCCCCCNCC2=CC=CC=C2OC.Cl.Cl.Cl.Cl
InChI
InChI=1S/C36H62N4O2.4ClH/c1-41-35-23-13-11-21-33(35)31-39-29-19-9-7-17-27-37-25-15-5-3-4-6-16-26-38-28-18-8-10-20-30-40-32-34-22-12-14-24-36(34)42-2;;;;/h11-14,21-24,37-40H,3-10,15-20,25-32H2,1-2H3;4*1H
InChIKey
CDKGGOUDHGSFAF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
107759
ChEBI ID
CHEBI:73452
CAS Number
104807-46-7
TTD ID
D06UXW

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine A3 receptor (ADORA3) TTJFY5U AA3R_HUMAN Inhibitor [2]
Muscarinic acetylcholine receptor M2 (CHRM2) TTYEG6Q ACM2_HUMAN Inhibitor [3]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Diamine acetyltransferase 1 (SAT1) OT52AU22 SAT1_HUMAN Gene/Protein Processing [4]
Ornithine decarboxylase (ODC1) OTNDAGRR DCOR_HUMAN Gene/Protein Processing [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 327).
2 2-n-Butyl-9-methyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine and analogues as A2A adenosine receptor antagonists. Design, synthesis, and pharmacolog... J Med Chem. 2005 Nov 3;48(22):6887-96.
3 cis-4-(Piperazin-1-yl)-5,6,7a,8,9,10,11,11a-octahydrobenzofuro[2,3-h]quinazolin-2-amine (A-987306), a new histamine H4R antagonist that blocks pain... J Med Chem. 2008 Nov 27;51(22):7094-8.
4 Cytotoxicity of methoctramine and methoctramine-related polyamines. Chem Biol Interact. 2009 Oct 30;181(3):409-16. doi: 10.1016/j.cbi.2009.06.015. Epub 2009 Jul 1.