Details of the Drug

General Information of Drug (ID: DMA2B1C)

Drug Name
BX 048
Synonyms BX-048; BX048
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) 558.6
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C27H34N4O9
IUPAC Name
4-[[4-(2-carboxypropan-2-yloxy)-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
Canonical SMILES
CCOC(=O)N1CCN(CC1)C(=O)C(CCC(=O)O)NC(=O)C2=NC3=C(C=CC(=C3)C)C(=C2)OC(C)(C)C(=O)O
InChI
InChI=1S/C27H34N4O9/c1-5-39-26(38)31-12-10-30(11-13-31)24(35)18(8-9-22(32)33)29-23(34)20-15-21(40-27(3,4)25(36)37)17-7-6-16(2)14-19(17)28-20/h6-7,14-15,18H,5,8-13H2,1-4H3,(H,29,34)(H,32,33)(H,36,37)
InChIKey
MCBLPJPMVOVJCO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
16741348
TTD ID
D0U4VW

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: 1766).
2 Novel P2Y12 adenosine diphosphate receptor antagonists for inhibition of platelet aggregation (II): pharmacodynamic and pharmacokinetic characterization. Thromb Res. 2008;122(4):533-40.