Details of the Drug

General Information of Drug (ID: DMHJL58)

Drug Name
[125I]iodoaminopotentidine
Synonyms [125I]APT; [125I]-iodoaminopotentidine
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): 2 Molecular Weight (mw) 601.5
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C26H34IN7O2
IUPAC Name
4-amino-N-[2-[[N-cyano-N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]carbamimidoyl]amino]ethyl]-3-(125I)iodanylbenzamide
Canonical SMILES
C1CCN(CC1)CC2=CC(=CC=C2)OCCCN=C(NCCNC(=O)C3=CC(=C(C=C3)N)[125I])NC#N
InChI
InChI=1S/C26H34IN7O2/c27-23-17-21(8-9-24(23)29)25(35)30-11-12-32-26(33-19-28)31-10-5-15-36-22-7-4-6-20(16-22)18-34-13-2-1-3-14-34/h4,6-9,16-17H,1-3,5,10-15,18,29H2,(H,30,35)(H2,31,32,33)/i27-2
InChIKey
VJTYCMQYDRXNNY-ALRLDUCRSA-N
Cross-matching ID
PubChem CID
73755000
TTD ID
D02NWL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histamine H2 receptor (H2R) TTQHJ1K HRH2_HUMAN Antagonist [2]
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: 1230).
2 G proteins of the Gq family couple the H2 histamine receptor to phospholipase C. Mol Endocrinol. 1996 Dec;10(12):1697-707.