Details of the Drug

General Information of Drug (ID: DMEO6AH)

Drug Name
[3H]HEMADO
Synonyms
Hemado; HEMADO; CHEMBL260563; 403842-38-6; (2R,3R,4S,5R)-2-(2-hex-1-ynyl-6-methylaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol; SCHEMBL935096; GTPL5736; GTPL5599; MolPort-006-822-566; 2-(1-Hexynyl)-N-methyladenosine; 2-(1-Hexynyl)-N6-methyladenosine; ZINC3995955; BDBM50003273; AKOS024456680; HEMADO, >=99% (HPLC), solid
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) 361.4
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C17H23N5O4
IUPAC Name
(2R,3R,4S,5R)-2-[2-hex-1-ynyl-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Canonical SMILES
CCCCC#CC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC
InChI
InChI=1S/C17H23N5O4/c1-3-4-5-6-7-11-20-15(18-2)12-16(21-11)22(9-19-12)17-14(25)13(24)10(8-23)26-17/h9-10,13-14,17,23-25H,3-5,8H2,1-2H3,(H,18,20,21)/t10-,13-,14-,17-/m1/s1
InChIKey
KOCIMZNSNPOGOP-IWCJZZDYSA-N
Cross-matching ID
PubChem CID
10981286
ChEBI ID
CHEMBL260563
TTD ID
D08EBT
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine A1 receptor (ADORA1) TTK25J1 AA1R_HUMAN Agonist [2]
Adenosine A2b receptor (ADORA2B) TTNE7KG AA2BR_HUMAN Agonist [2]
Adenosine A3 receptor (ADORA3) TTJFY5U AA3R_HUMAN Agonist [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: 5599).
2 [3H]HEMADO--a novel tritiated agonist selective for the human adenosine A3 receptor. Eur J Pharmacol. 2007 Feb 5;556(1-3):14-8.