Details of the Drug

General Information of Drug (ID: DM0CAKS)

Drug Name
MRS2496
Synonyms MRS-2496
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): 1 Molecular Weight (mw) 399.66
Logarithm of the Partition Coefficient (xlogp) -2.1
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C10H16ClN5O6P2
IUPAC Name
[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-phosphonopropyl]phosphonic acid
Canonical SMILES
CNC1=C2C(=NC(=N1)Cl)N(C=N2)CC(CP(=O)(O)O)CP(=O)(O)O
InChI
InChI=1S/C10H16ClN5O6P2/c1-12-8-7-9(15-10(11)14-8)16(5-13-7)2-6(3-23(17,18)19)4-24(20,21)22/h5-6H,2-4H2,1H3,(H,12,14,15)(H2,17,18,19)(H2,20,21,22)
InChIKey
FFBIISIICFTESN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10894633
TTD ID
D0D5NP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
P2Y purinoceptor 1 (P2RY1) TTA93TL P2RY1_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: 1723).
2 Antiaggregatory activity in human platelets of potent antagonists of the P2Y 1 receptor. Biochem Pharmacol. 2004 Nov 15;68(10):1995-2002.