Details of the Drug

General Information of Drug (ID: DMSPIF2)

Drug Name
EP 157
Synonyms EP-157; EP157
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 443.6
Logarithm of the Partition Coefficient (xlogp) 6.4
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C29H33NO3
IUPAC Name
(Z)-7-[(1R,2R,3R,4S)-3-[(Z)-benzhydryloxyiminomethyl]-2-bicyclo[2.2.2]oct-5-enyl]hept-5-enoic acid
Canonical SMILES
C1C[C@H]2C=C[C@@H]1[C@H]([C@@H]2/C=N\\OC(C3=CC=CC=C3)C4=CC=CC=C4)C/C=C\\CCCC(=O)O
InChI
InChI=1S/C29H33NO3/c31-28(32)16-10-2-1-9-15-26-22-17-19-23(20-18-22)27(26)21-30-33-29(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h1,3-9,11-14,17,19,21-23,26-27,29H,2,10,15-16,18,20H2,(H,31,32)/b9-1-,30-21-/t22-,23+,26+,27+/m0/s1
InChIKey
NBBRUBRIVJNCKV-WXGDQWFLSA-N
Cross-matching ID
PubChem CID
73755162
TTD ID
D0X6PY

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: 5853).
2 Prostaglandin endoperoxide analogues which are both thromboxane receptor antagonists and prostacyclin mimetics. Br J Pharmacol. 1986 Mar;87(3):543-51.