Details of the Drug

General Information of Drug (ID: DMT02B8)

Drug Name
BMY 45778
Synonyms BMY45778; BMY-45778
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): 0 Molecular Weight (mw) 438.4
Logarithm of the Partition Coefficient (xlogp) 5
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C26H18N2O5
IUPAC Name
2-[3-[4-(4,5-diphenyl-1,3-oxazol-2-yl)-1,3-oxazol-5-yl]phenoxy]acetic acid
Canonical SMILES
C1=CC=C(C=C1)C2=C(OC(=N2)C3=C(OC=N3)C4=CC(=CC=C4)OCC(=O)O)C5=CC=CC=C5
InChI
InChI=1S/C26H18N2O5/c29-21(30)15-31-20-13-7-12-19(14-20)24-23(27-16-32-24)26-28-22(17-8-3-1-4-9-17)25(33-26)18-10-5-2-6-11-18/h1-14,16H,15H2,(H,29,30)
InChIKey
DSRSEEYZGWTODH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
127861
ChEBI ID
CHEBI:51544
CAS Number
152575-66-1
TTD ID
D0U1SF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prostacyclin receptor (PTGIR) TTOFYT1 PI2R_HUMAN Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Prostacyclin receptor (PTGIR) DTT PTGIR 7.12E-02 -0.13 -0.33
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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: 1963).
2 Relaxant actions of nonprostanoid prostacyclin mimetics on human pulmonary artery. J Cardiovasc Pharmacol. 1997 Apr;29(4):525-35.