Details of the Drug

General Information of Drug (ID: DMF9HYI)

Drug Name
MSX-3
Synonyms MSX-2
Indication
Disease Entry ICD 11 Status REF
Parkinson disease 8A00.0 Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski):
1		 Molecular Weight 518.4
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 8
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 8
Chemical Identifiers
Formula
C21H21N4Na2O7P
IUPAC Name
disodium;3-[8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-2,6-dioxo-1-prop-2-ynylpurin-3-yl]propyl phosphate
Canonical SMILES
CN1C(=NC2=C1C(=O)N(C(=O)N2CCCOP(=O)([O-])[O-])CC#C)/C=C/C3=CC(=CC=C3)OC.[Na+].[Na+]
InChI
InChI=1S/C21H23N4O7P.2Na/c1-4-11-25-20(26)18-19(24(21(25)27)12-6-13-32-33(28,29)30)22-17(23(18)2)10-9-15-7-5-8-16(14-15)31-3;;/h1,5,7-10,14H,6,11-13H2,2-3H3,(H2,28,29,30);;/q;2*+1/p-2/b10-9+;;
InChIKey
ZYVZWCILYQDHNU-TTWKNDKESA-L
Cross-matching ID
PubChem CID
10256041
TTD ID
D0W4HJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine A2a receptor (ADORA2A) TTM2AOE AA2AR_HUMAN Modulator [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: 5610).
2 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: 5610).