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]
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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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.