Details of the Drug

General Information of Drug (ID: DMMNXIW)

Drug Name

TS-022

Synonyms

Prostaglandin derivative (topical, dermatitis), Taisho

Indication

Disease Entry	ICD 11	Status	REF
Atopic dermatitis	EA80	Phase 2	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

421

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

8

Hydrogen Bond Donor Count

4

Hydrogen Bond Acceptor Count

6

Chemical Identifiers

Formula: C20H33ClO5S
IUPAC Name: 2-[4-[(1R,2S,3R,5R)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetic acid;hydrate
Canonical SMILES: C1CCC(CC1)[C@@H](C#C[C@H]2[C@@H](C[C@H]([C@@H]2CCCCSCC(=O)O)Cl)O)O.O
InChI: InChI=1S/C20H31ClO4S.H2O/c21-17-12-19(23)16(9-10-18(22)14-6-2-1-3-7-14)15(17)8-4-5-11-26-13-20(24)25;/h14-19,22-23H,1-8,11-13H2,(H,24,25);1H2/t15-,16-,17-,18-,19-;/m1./s1
InChIKey: HBBRGHQOBDRHIE-HICYURJWSA-N

Cross-matching ID

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]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

ICD Disease Classification

14 Disease of the skin

Disease Class

ICD-11: EA90 Psoriasis

The Studied Tissue

Skin

The Studied Disease

Atopic dermatitis [ICD-11:EA90]

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)

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References

1	ClinicalTrials.gov (NCT00914186) Study of TS-022 in Adult Patients With Atopic Dermatitis With Pruritus (POC). U.S. National Institutes of Health.
2	Effects of TS-022, a newly developed prostanoid DP1 receptor agonist, on experimental pruritus, cutaneous barrier disruptions and atopic dermatitis... Eur J Pharmacol. 2007 Feb 5;556(1-3):207-14.