Details of the Drug

General Information of Drug (ID: DMHJ47A)

Drug Name
MRS-2160
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 429.7
Logarithm of the Partition Coefficient (xlogp) 1.2
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C15H13ClN3O8P
IUPAC Name
2-chloro-4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)pyridin-2-yl]diazenyl]benzoic acid
Canonical SMILES
CC1=C(C(=C(C(=N1)N=NC2=CC(=C(C=C2)C(=O)O)Cl)COP(=O)(O)O)C=O)O
InChI
InChI=1S/C15H13ClN3O8P/c1-7-13(21)10(5-20)11(6-27-28(24,25)26)14(17-7)19-18-8-2-3-9(15(22)23)12(16)4-8/h2-5,21H,6H2,1H3,(H,22,23)(H2,24,25,26)
InChIKey
KMRWDYZPXRUNAQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
135539037
TTD ID
D0U0KJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
P2X purinoceptor 4 (P2RX4) TT1NLOA P2RX4_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Purine and pyrimidine (P2) receptors as drug targets. J Med Chem. 2002 Sep 12;45(19):4057-93.