Details of the Drug

General Information of Drug (ID: DMMFJA8)

Drug Name
MRE 3010F20
Synonyms MRE-3010F20
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) 439.9
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C21H22ClN7O2
IUPAC Name
1-(3-chlorophenyl)-3-[4-(oxolan-2-yl)-11-propyl-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea
Canonical SMILES
CCCN1C=C2C3=NC(=NC3C(=NC2=N1)NC(=O)NC4=CC(=CC=C4)Cl)C5CCCO5
InChI
InChI=1S/C21H22ClN7O2/c1-2-8-29-11-14-16-17(25-19(24-16)15-7-4-9-31-15)20(26-18(14)28-29)27-21(30)23-13-6-3-5-12(22)10-13/h3,5-6,10-11,15,17H,2,4,7-9H2,1H3,(H2,23,26,27,28,30)
InChIKey
AQJYVSDITBKWSI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
73754994
TTD ID
D04UCF

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 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: 465).
2 [(3)H]MRE 3008F20: a novel antagonist radioligand for the pharmacological and biochemical characterization of human A(3) adenosine receptors. Mol Pharmacol. 2000 May;57(5):968-75.