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]
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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

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]

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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).