General Information of Drug (ID: DMTFP5Q)

Drug Name
[125I]HEAT
Synonyms [125I]-HEAT
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-2-(125I)iodanylphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one
Canonical SMILES
C1CC2=CC=CC=C2C(=O)C1CNCCC3=C(C=C(C=C3)O)[125I]
InChI
InChI=1S/C19H20INO2/c20-18-11-16(22)8-7-14(18)9-10-21-12-15-6-5-13-3-1-2-4-17(13)19(15)23/h1-4,7-8,11,15,21-22H,5-6,9-10,12H2/i20-2
InChIKey
MIQRUWUVLIWVAW-STTHPYEQSA-N
Cross-matching ID
PubChem CID
73754995
TTD ID
D09DKC

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 Agonist [2]
Adrenergic receptor alpha-2C (ADRA2C) TT2NUT5 ADA2C_HUMAN Agonist [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: 482).
2 KMD-3213, a novel, potent, alpha 1a-adrenoceptor-selective antagonist: characterization using recombinant human alpha 1-adrenoceptors and native tissues. Mol Pharmacol. 1995 Aug;48(2):250-8.