Details of the Drug

General Information of Drug (ID: DMKZUVC)

Drug Name
INS-50589
Synonyms
Regrelor; UNII-Q6C8TY6SW1; Q6C8TY6SW1; CHEMBL1162175; INS-50589; 787548-03-2; Regrelor [INN]; GTPL1770; DTXSID80229272; INS 50589; BDBM50371580; [(2S,3aR,4R,6R,6aR)-6-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[4,3-d][1,3]dioxol-4-yl]methyl dihydrogen phosphate
Indication
Disease Entry ICD 11 Status REF
Cardiovascular disease BA00-BE2Z Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 532.4
Logarithm of the Partition Coefficient (xlogp) -0.4
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C22H25N6O8P
IUPAC Name
[(2S,3aR,4R,6R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
Canonical SMILES
CCNC(=O)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@H]4[C@@H]([C@H](O3)COP(=O)(O)O)O[C@@H](O4)/C=C/C5=CC=CC=C5
InChI
InChI=1S/C22H25N6O8P/c1-2-23-22(29)27-19-16-20(25-11-24-19)28(12-26-16)21-18-17(14(34-21)10-33-37(30,31)32)35-15(36-18)9-8-13-6-4-3-5-7-13/h3-9,11-12,14-15,17-18,21H,2,10H2,1H3,(H2,30,31,32)(H2,23,24,25,27,29)/b9-8+/t14-,15+,17-,18-,21-/m1/s1
InChIKey
NXHAXEBZOXCDKD-XIXRRVGJSA-N
Cross-matching ID
PubChem CID
11273179
ChEBI ID
CHEMBL1162175
CAS Number
787548-03-2
UNII
Q6C8TY6SW1
DrugBank ID
DB05553
TTD ID
D0W4JI
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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 Modulator [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: 1770).
2 Rapid and reversible modulation of platelet function in man by a novel P2Y(12) ADP-receptor antagonist, INS50589. Platelets. 2007 Aug;18(5):346-56.