General Information of the Compound
Compound ID
CP0466845
Compound Name
3-[2-[[2-(2-tert-butylphenoxy)pyridin-3-yl]amino]-5-phenyl-1,3-thiazol-4-yl]-3-methylbutanoic acid
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Structure
Formula
C29H31N3O3S
Molecular Weight
501.652
Canonical SMILES
CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(c(s1)-c1ccccc1)C(C)(C)CC(O)=O
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InChI
InChI=1S/C29H31N3O3S/c1-28(2,3)20-14-9-10-16-22(20)35-26-21(15-11-17-30-26)31-27-32-25(29(4,5)18-23(33)34)24(36-27)19-12-7-6-8-13-19/h6-17H,18H2,1-5H3,(H,31,32)(H,33,34)
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InChIKey
LGUMZZDDXJXMMC-UHFFFAOYSA-N
Physicochemical Property
logP
7.7908
Rotatable Bonds
8
Heavy Atom Count
36
Polar Areas
84.34
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
36

"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: 59128886
ChEMBL ID
CHEMBL2401801
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 = 207 nM
   TI
   LI
   LO
   TS