General Information of the Compound
Compound ID
CP0420895
Compound Name
(2Z)-3-oxo-2-[[4-(1,3-thiazol-2-yl)phenyl]methylidene]-1-benzofuran-7-carboxamide
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Structure
Formula
C19H12N2O3S
Molecular Weight
348.383
Canonical SMILES
NC(=O)c1cccc2C(=O)\C(Oc12)=C\c1ccc(cc1)-c1nccs1
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InChI
InChI=1S/C19H12N2O3S/c20-18(23)14-3-1-2-13-16(22)15(24-17(13)14)10-11-4-6-12(7-5-11)19-21-8-9-25-19/h1-10H,(H2,20,23)/b15-10-
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InChIKey
SIUQVYFLUFWASI-GDNBJRDFSA-N
Physicochemical Property
logP
3.5252
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
82.28
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
25

"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: 155563801
ChEMBL ID
CHEMBL4574744
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: PT00839, Poly [ADP-ribose] polymerase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 > 50 nM
   TI
   LI
   LO
   TS