Details of the Drug

General Information of Drug (ID: DMB6ADI)

Drug Name
Delta12-PGJ2
Synonyms Dddd-PGD2; delta(12)-PGJ2; delta-12-prostaglandin D2
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) 334.4
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C20H30O4
IUPAC Name
(Z)-7-[(1S,5E)-5-[(3S)-3-hydroxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
Canonical SMILES
CCCCC[C@@H](C/C=C/1\\[C@H](C=CC1=O)C/C=C\\CCCC(=O)O)O
InChI
InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/b7-4-,18-14+/t16-,17-/m0/s1
InChIKey
TUXFWOHFPFBNEJ-GJGHEGAFSA-N
Cross-matching ID
PubChem CID
5280885
ChEBI ID
CHEMBL28130
CAS Number
87893-54-7
TTD ID
D0MS3D

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prostaglandin D2 receptor (PTGDR) TTNVEIR PD2R_HUMAN Agonist [2]
Prostaglandin D2 receptor 2 (PTGDR2) TTQDMX5 PD2R2_HUMAN Agonist [3]
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 D2 receptor (PTGDR) DTT PTGDR 7.32E-02 -0.05 -0.2
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: 1876).
2 Characterization of the recombinant human prostanoid DP receptor and identification of L-644,698, a novel selective DP agonist. Br J Pharmacol. 1998 Apr;123(7):1317-24.
3 Molecular pharmacology of the human prostaglandin D2 receptor, CRTH2. Br J Pharmacol. 2002 Dec;137(8):1163-72.