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
Structure
3D MOL 2D MOL
#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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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