General Information of the Compound
Compound ID
CP0375655
Compound Name
N-[2-(2-tert-butylphenoxy)pyridin-3-yl]-5-(3-methoxyphenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
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Structure
Formula
C26H24F3N3O2S
Molecular Weight
499.558
Canonical SMILES
COc1cccc(c1)-c1sc(Nc2cccnc2Oc2ccccc2C(C)(C)C)nc1C(F)(F)F
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InChI
InChI=1S/C26H24F3N3O2S/c1-25(2,3)18-11-5-6-13-20(18)34-23-19(12-8-14-30-23)31-24-32-22(26(27,28)29)21(35-24)16-9-7-10-17(15-16)33-4/h5-15H,1-4H3,(H,31,32)
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InChIKey
XEDIYSFXDHXOCR-UHFFFAOYSA-N
Physicochemical Property
logP
8.0659
Rotatable Bonds
6
Heavy Atom Count
35
Polar Areas
56.27
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
35

"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: 73350589
ChEMBL ID
CHEMBL2401858
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 = 8 nM
   TI
   LI
   LO
   TS