General Information of the Compound
Compound ID
CP0255372
Compound Name
N-(2-fluoro-4-methylphenyl)-4-[2-(pyridin-4-yl)ethyl]-1,3-thiazole-5-carboxamide
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Structure
Formula
C18H16FN3OS
Molecular Weight
341.411
Canonical SMILES
Cc1ccc(NC(=O)c2scnc2CCc2ccncc2)c(F)c1
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InChI
InChI=1S/C18H16FN3OS/c1-12-2-4-15(14(19)10-12)22-18(23)17-16(21-11-24-17)5-3-13-6-8-20-9-7-13/h2,4,6-11H,3,5H2,1H3,(H,22,23)
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InChIKey
AGGJJUDCDYBLHH-UHFFFAOYSA-N
Physicochemical Property
logP
4.02312
Rotatable Bonds
5
Heavy Atom Count
24
Polar Areas
54.88
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
24

"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: 23644852
ChEMBL ID
CHEMBL202153
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: PT00864, Vascular endothelial growth factor receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 230 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 310 nM