Details of the Drug

General Information of Drug (ID: DMG2VQB)

Drug Name

5-(pentylthio)thiazolo[4,5-d]pyrimidin-7-ol

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

255.4

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C10H13N3OS2
IUPAC Name: 5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
Canonical SMILES: CCCCCSC1=NC2=C(C(=O)N1)SC=N2
InChI: InChI=1S/C10H13N3OS2/c1-2-3-4-5-15-10-12-8-7(9(14)13-10)16-6-11-8/h6H,2-5H2,1H3,(H,12,13,14)
InChIKey: QONMYXCFINJDMT-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
C-X-C chemokine receptor type 2 (CXCR2)	TT30C9G	CXCR2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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
C-X-C chemokine receptor type 2 (CXCR2)	DTT	CXCR2	8.82E-01	-0.23	-0.21
C-X-C chemokine receptor type 2 (CXCR2)	DTT	CXCR2	1.34E-01	0.21	0.19

Molecular Expression Atlas (MEA)

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References

1	Hit-to-Lead studies: the discovery of potent, orally bioavailable thiazolopyrimidine CXCR2 receptor antagonists. Bioorg Med Chem Lett. 2006 Feb 15;16(4):960-3.