General Information of the Compound
Compound ID
CP0433481
Compound Name
2-[[2-(2-tert-butylphenoxy)pyridin-3-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile
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Structure
Formula
C20H17F3N4OS
Molecular Weight
418.444
Canonical SMILES
CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(c(s1)C#N)C(F)(F)F
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InChI
InChI=1S/C20H17F3N4OS/c1-19(2,3)12-7-4-5-9-14(12)28-17-13(8-6-10-25-17)26-18-27-16(20(21,22)23)15(11-24)29-18/h4-10H,1-3H3,(H,26,27)
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InChIKey
LSERZMVXHIFCNZ-UHFFFAOYSA-N
Physicochemical Property
logP
6.26198
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
70.83
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
29

"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: 59128841
ChEMBL ID
CHEMBL2401805
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 = 21 nM
   TI
   LI
   LO
   TS