Details of the Drug

General Information of Drug (ID: DM7IK68)

Drug Name
MRS 2219
Synonyms MRS2219; MRS-2220
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) 231.14
Logarithm of the Partition Coefficient (xlogp) -1
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C8H10NO5P
IUPAC Name
3-hydroxy-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-9-ol
Canonical SMILES
CC1=NC=C2COP(=O)(OCC2=C1O)O
InChI
InChI=1S/C8H10NO5P/c1-5-8(10)7-4-14-15(11,12)13-3-6(7)2-9-5/h2,10H,3-4H2,1H3,(H,11,12)
InChIKey
KCAJHODRYGNBSX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3960826
ChEBI ID
CHEMBL74121
CAS Number
14141-47-0
TTD ID
D03EEO
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
P2X purinoceptor 1 (P2RX1) TTJW7B3 P2RX1_HUMAN Modulator (allosteric modulator) [2]
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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: 6496).
2 A pyridoxine cyclic phosphate and its 6-azoaryl derivative selectively potentiate and antagonize activation of P2X1 receptors. J Med Chem. 1998 Jun 18;41(13):2201-6.