General Information of the Compound
Compound ID
CP0025659
Compound Name
4-(4-Fluoro-phenyl)-5-[1,5]naphthyridin-2-yl-thiazol-2-ylamine
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Structure
Formula
C17H11FN4S
Molecular Weight
322.368
Canonical SMILES
Nc1nc(c(s1)-c1ccc2ncccc2n1)-c1ccc(F)cc1
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InChI
InChI=1S/C17H11FN4S/c18-11-5-3-10(4-6-11)15-16(23-17(19)22-15)14-8-7-12-13(21-14)2-1-9-20-12/h1-9H,(H2,19,22)
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InChIKey
WDANXJFHYRXNLL-UHFFFAOYSA-N
Physicochemical Property
logP
4.1416
Rotatable Bonds
2
Heavy Atom Count
23
Polar Areas
64.69
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
23

"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: 11290221
SID: 16377758
ChEMBL ID
CHEMBL361237
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: PT01221, TGF-beta receptor type-1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 10 nM
   TI
   LI
   LO
   TS
CL000063 Hep-G2 Homo sapiens (Human)  1
1
IC50 = 30 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 11 nM
2 IC50 = 40 nM