Details of the Drug

General Information of Drug (ID: DMDWRE5)

• Drug Name: 4-tert-butyl-N-(2-isopropylphenyl)thiazol-2-amine
• Synonyms: CHEMBL206788; 4-tert-butyl-N-(2-isopropylphenyl)thiazol-2-amine

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 274.4
  Logarithm of the Partition Coefficient (xlogp); 5.7
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C16H22N2S
  IUPAC Name: 4-tert-butyl-N-(2-propan-2-ylphenyl)-1,3-thiazol-2-amine
  Canonical SMILES: CC(C)C1=CC=CC=C1NC2=NC(=CS2)C(C)(C)C
  InChI: InChI=1S/C16H22N2S/c1-11(2)12-8-6-7-9-13(12)17-15-18-14(10-19-15)16(3,4)5/h6-11H,1-5H3,(H,17,18)
  InChIKey: XGRAMFLJGHKCSV-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44411266
  TTD ID: D0K2UA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
C-C chemokine receptor type 4 (CCR4)	TT7HQD0	CCR4_HUMAN	Inhibitor	[1]

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-C chemokine receptor type 4 (CCR4)	DTT	CCR4	2.33E-02	3.98E-03	0.03

References

• [1] Optimization of 2-aminothiazole derivatives as CCR4 antagonists. Bioorg Med Chem Lett. 2006 May 15;16(10):2800-3.