Details of the Drug

General Information of Drug (ID: DM8GZWC)

Drug Name

DS-4574

Synonyms

DS 4574; DS-4574; 118314-35-5; 6-(2-Cyclohexylethyl)-(1,3,4)thiadiazolo(3,2-a)-1,2,3-triazolo(4,5-d)pyrimidin-9(1H)-one; (1,3,4)Thiadiazolo(3,2-a)-1,2,3-triazolo(4,5-d)pyrimidin-9(1H)-one, 6-(2-cyclohexylethyl)-; [1,3,4]Thiadiazolo[3,2-a]-1,2,3-triazolo[4,5-d]pyrimidin-9(3H)-one,6-(2-cyclohexylethyl)-; AC1L4LXR; ACMC-20c9t1; AC1Q6E9S; SCHEMBL156066; CTK4B0638; DTXSID80152096; AKOS030534249; 6-(2-cyclohexylethyl)[1,3,4]thiadiazolo[3,2-a][1,2,3]triazolo[4,5-d]pyrimidin-9(2h)-one; LS-150402

Indication

Disease Entry	ICD 11	Status	REF
Asthma	CA23	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

304.37

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C13H16N6OS
IUPAC Name: 11-(2-cyclohexylethyl)-10-thia-1,4,5,6,8,12-hexazatricyclo[7.3.0.03,7]dodeca-3,6,8,11-tetraen-2-one
Canonical SMILES: C1CCC(CC1)CCC2=NN3C(=O)C4=NNN=C4N=C3S2
InChI: InChI=1S/C13H16N6OS/c20-12-10-11(16-18-15-10)14-13-19(12)17-9(21-13)7-6-8-4-2-1-3-5-8/h8H,1-7H2,(H,15,16,18)
InChIKey: ASIFEXZWAKYMRM-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 159491
CAS Number: 118314-35-5
TTD ID: D0F4IG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Leukotriene CysLT1 receptor (CYSLTR1)	TTGKOY9	CLTR1_HUMAN	Modulator	[2]
Leukotriene CysLT2 receptor (CYSLTR2)	TT0PZR5	CLTR2_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

ICD Disease Classification

12 Disease of the respiratory system

Disease Class

ICD-11: CA23 Asthma

The Studied Tissue

Nasal and bronchial airway

The Studied Disease

Asthma [ICD-11:CA23]

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Leukotriene CysLT1 receptor (CYSLTR1)	DTT	CYSLTR1	1.96E-02	0.24	0.43
Leukotriene CysLT2 receptor (CYSLTR2)	DTT	CYSLTR2	1.40E-03	-0.24	-0.52

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800000587)
2	Inhibitory effect of DS-4574, a mast cell stabilizer with peptidoleukotriene receptor antagonism, on gastric acid secretion in rats. Eur J Pharmacol. 1994 Apr 1;255(1-3):229-34.