Details of the Drug

General Information of Drug (ID: DM7GVYF)

Drug Name
[125I]BE-2254
Synonyms HEAT; 2-{p-(4-hydroxy-3-[125I]iodophenyl)ethylaminomethyl}-tetralone; 2-[[2-(4-hydroxy-3-iodanylphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one
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): 0 Molecular Weight (mw) 419.3
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C19H20INO2
IUPAC Name
2-[[2-(4-hydroxy-3-(125I)iodanylphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one
Canonical SMILES
C1CC2=CC=CC=C2C(=O)C1CNCCC3=CC(=C(C=C3)O)[125I]
InChI
InChI=1S/C19H20INO2/c20-17-11-13(5-8-18(17)22)9-10-21-12-15-7-6-14-3-1-2-4-16(14)19(15)23/h1-5,8,11,15,21-22H,6-7,9-10,12H2/i20-2
InChIKey
DUOOAUBZMQZYLO-STTHPYEQSA-N
Cross-matching ID
PubChem CID
449744
TTD ID
D03YLQ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adrenergic receptor alpha-1B (ADRA1B) TTBRKXS ADA1B_HUMAN Antagonist [2]
Adrenergic receptor alpha-2C (ADRA2C) TT2NUT5 ADA2C_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Adrenergic receptor alpha-2C (ADRA2C) DTT ADRA2C 1.76E-01 -0.06 -0.28
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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: 500).
2 Cloning and pharmacological characterization of human alpha-1 adrenergic receptors: sequence corrections and direct comparison with other species homologues. J Pharmacol Exp Ther. 1995 Jan;272(1):134-42.