Details of the Drug

General Information of Drug (ID: DMJZH7N)

Drug Name
ZK-118182
Synonyms ZK118182; 2-[(Z)-4-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E,3R)-3-hydroxy-3-(2-methylcyclohexyl)prop-1-enyl]cyclopentyl]but-2-enoxy]acetic acid; AC1NSK7N
Indication
Disease Entry ICD 11 Status REF
Thrombosis DB61-GB90 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 400.9
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C21H33ClO5
IUPAC Name
2-[(Z)-4-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E,3R)-3-hydroxy-3-(2-methylcyclohexyl)prop-1-enyl]cyclopentyl]but-2-enoxy]acetic acid
Canonical SMILES
CC1CCCCC1[C@@H](/C=C/[C@H]2[C@@H](C[C@H]([C@@H]2C/C=C\\COCC(=O)O)Cl)O)O
InChI
InChI=1S/C21H33ClO5/c1-14-6-2-3-7-15(14)19(23)10-9-17-16(18(22)12-20(17)24)8-4-5-11-27-13-21(25)26/h4-5,9-10,14-20,23-24H,2-3,6-8,11-13H2,1H3,(H,25,26)/b5-4-,10-9+/t14?,15?,16-,17-,18-,19-,20-/m1/s1
InChIKey
JPMWVHYATGJOOX-OSIODEBVSA-N
Cross-matching ID
PubChem CID
5311208
TTD ID
D07OEY

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 Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Thrombosis
ICD Disease Classification DB61-GB90
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: 1890).
2 Characterization of prostanoid receptors mediating inhibition of histamine release from anti-IgE-activated rat peritoneal mast cells. Br J Pharmacol. 2000 Feb;129(3):589-97.