Details of the Drug

General Information of Drug (ID: DMBMAKG)

• Drug Name: N-(4-tert-butylthiazol-2-yl)quinolin-5-amine
• Synonyms: CHEMBL207857; N-(4-tert-butylthiazol-2-yl)quinolin-5-amine; SCHEMBL14433246

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 283.4
  Logarithm of the Partition Coefficient (xlogp); 4.8
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C16H17N3S
  IUPAC Name: 4-tert-butyl-N-quinolin-5-yl-1,3-thiazol-2-amine
  Canonical SMILES: CC(C)(C)C1=CSC(=N1)NC2=CC=CC3=C2C=CC=N3
  InChI: InChI=1S/C16H17N3S/c1-16(2,3)14-10-20-15(19-14)18-13-8-4-7-12-11(13)6-5-9-17-12/h4-10H,1-3H3,(H,18,19)
  InChIKey: RGBQNFYMCAUMHK-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 9900444
  TTD ID: D0U7FE

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.