General Information of the Compound
Compound ID
CP0466844
Compound Name
N-[2-(2-tert-butylphenoxy)pyridin-3-yl]-5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-amine
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Structure
Formula
C20H20F3N3OS
Molecular Weight
407.461
Canonical SMILES
Cc1sc(Nc2cccnc2Oc2ccccc2C(C)(C)C)nc1C(F)(F)F
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InChI
InChI=1S/C20H20F3N3OS/c1-12-16(20(21,22)23)26-18(28-12)25-14-9-7-11-24-17(14)27-15-10-6-5-8-13(15)19(2,3)4/h5-11H,1-4H3,(H,25,26)
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InChIKey
WKEMPOYEXIJENE-UHFFFAOYSA-N
Physicochemical Property
logP
6.69872
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
47.04
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
28

"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: 59128890
ChEMBL ID
CHEMBL2401803
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: PT01877, P2Y purinoceptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 11 nM
   TI
   LI
   LO
   TS