Details of the Drug

General Information of Drug (ID: DM95BL8)

Drug Name
INS49266
Synonyms INS49266
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): 2 Molecular Weight (mw) 633.4
Logarithm of the Partition Coefficient (xlogp) -0.2
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 14
Chemical Identifiers
Formula
C25H25N5O11P2
IUPAC Name
[(2R,3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phosphono hydrogen phosphate
Canonical SMILES
C1=CC=C(C=C1)C[C@@H]2O[C@@H]3[C@H](O[C@H]([C@@H]3O2)N4C=NC5=C(N=CN=C54)NC(=O)C6=CC=CC=C6)COP(=O)(O)OP(=O)(O)O
InChI
InChI=1S/C25H25N5O11P2/c31-24(16-9-5-2-6-10-16)29-22-19-23(27-13-26-22)30(14-28-19)25-21-20(39-18(40-21)11-15-7-3-1-4-8-15)17(38-25)12-37-43(35,36)41-42(32,33)34/h1-10,13-14,17-18,20-21,25H,11-12H2,(H,35,36)(H2,32,33,34)(H,26,27,29,31)/t17-,18-,20-,21-,25-/m1/s1
InChIKey
VXEHVAOFCPIBTQ-XXXKQHFZSA-N
Cross-matching ID
PubChem CID
91827342
TTD ID
D08MDL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
P2Y purinoceptor 12 (P2RY12) TTZ1DT0 P2Y12_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: 1769).
2 Lipophilic modifications to dinucleoside polyphosphates and nucleotides that confer antagonist properties at the platelet P2Y12 receptor. J Med Chem. 2008 Feb 28;51(4):1007-25.