General Information of Drug (ID: DMFUBQ8)

Drug Name
N-(4-tert-butylthiazol-2-yl)-1H-indol-4-amine
Synonyms CHEMBL207479; N-(4-tert-butylthiazol-2-yl)-1H-indol-4-amine; SCHEMBL5966378
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) 271.4
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C15H17N3S
IUPAC Name
4-tert-butyl-N-(1H-indol-4-yl)-1,3-thiazol-2-amine
Canonical SMILES
CC(C)(C)C1=CSC(=N1)NC2=CC=CC3=C2C=CN3
InChI
InChI=1S/C15H17N3S/c1-15(2,3)13-9-19-14(18-13)17-12-6-4-5-11-10(12)7-8-16-11/h4-9,16H,1-3H3,(H,17,18)
InChIKey
ITGYBDHDFLFUCN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
21866574
TTD ID
D01RGG

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.