Details of the Drug

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
CHEMBL500996
CAS Number
104807-46-7
TTD ID
D06UXW
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
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.