Details of the Drug

General Information of Drug (ID: DMIORW9)

Drug Name
L902688
Synonyms 8-aza-1-decarboxy-11-deoxy-16,16-difluoro-16-phenyl-omega-tetranor-1-(5-tetrazolo) PGE1
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): 1 Molecular Weight (mw) 419.5
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C21H27F2N5O2
IUPAC Name
(5R)-5-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one
Canonical SMILES
C1CC(=O)N([C@H]1/C=C/[C@H](C(C2=CC=CC=C2)(F)F)O)CCCCCCC3=NNN=N3
InChI
InChI=1S/C21H27F2N5O2/c22-21(23,16-8-4-3-5-9-16)18(29)13-11-17-12-14-20(30)28(17)15-7-2-1-6-10-19-24-26-27-25-19/h3-5,8-9,11,13,17-18,29H,1-2,6-7,10,12,14-15H2,(H,24,25,26,27)/b13-11+/t17-,18+/m0/s1
InChIKey
WPTLQOYLIXWRNN-SLKVGHROSA-N
Cross-matching ID
PubChem CID
11316084
CAS Number
634193-54-7
TTD ID
D08CEW

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prostaglandin E2 receptor EP4 (PTGER4) TT79WV3 PE2R4_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
Prostaglandin E2 receptor EP4 (PTGER4) DTT PTGER4 5.27E-01 -0.05 -0.1
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: 3357).
2 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. (Target id: 343).