General Information of the Compound
Compound ID
CP0449739
Compound Name
N-[2-(2-tert-butylphenoxy)pyridin-3-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
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Structure
Formula
C22H20F3N5O2S
Molecular Weight
475.496
Canonical SMILES
Cc1noc(n1)-c1sc(Nc2cccnc2Oc2ccccc2C(C)(C)C)nc1C(F)(F)F
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InChI
InChI=1S/C22H20F3N5O2S/c1-12-27-19(32-30-12)16-17(22(23,24)25)29-20(33-16)28-14-9-7-11-26-18(14)31-15-10-6-5-8-13(15)21(2,3)4/h5-11H,1-4H3,(H,28,29)
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InChIKey
FSVZFZADAFNJSF-UHFFFAOYSA-N
Physicochemical Property
logP
6.74872
Rotatable Bonds
5
Heavy Atom Count
33
Polar Areas
85.96
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
33

"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: 59129118
ChEMBL ID
CHEMBL2401853
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 = 6 nM
   TI
   LI
   LO
   TS