General Information of the Compound
Compound ID
CP0456503
Compound Name
4-tert-butyl-N-(2,3-dimethylphenyl)thiazol-2-amine
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Structure
Formula
C15H20N2S
Molecular Weight
260.406
Canonical SMILES
Cc1cccc(Nc2nc(cs2)C(C)(C)C)c1C
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InChI
InChI=1S/C15H20N2S/c1-10-7-6-8-12(11(10)2)16-14-17-13(9-18-14)15(3,4)5/h6-9H,1-5H3,(H,16,17)
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InChIKey
DNOVKAUCGLWSEE-UHFFFAOYSA-N
Physicochemical Property
logP
4.80104
Rotatable Bonds
2
Heavy Atom Count
18
Polar Areas
24.92
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
18

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 9856506
SID: 14819584
ChEMBL ID
CHEMBL206789
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01508, C-C chemokine receptor type 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000108 CCRF-CEM Homo sapiens (Human)  1
1
IC50 = 260 nM
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