General Information of the Compound
Compound ID
CP0416028
Compound Name
(2Z)-2-[[4-(2-methyltetrazol-5-yl)phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide
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Structure
Formula
C18H13N5O3
Molecular Weight
347.334
Canonical SMILES
Cn1nnc(n1)-c1ccc(\C=C2/Oc3c(cccc3C(N)=O)C2=O)cc1
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InChI
InChI=1S/C18H13N5O3/c1-23-21-18(20-22-23)11-7-5-10(6-8-11)9-14-15(24)12-3-2-4-13(17(19)25)16(12)26-14/h2-9H,1H3,(H2,19,25)/b14-9-
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InChIKey
WZDFRBODSHYHBJ-ZROIWOOFSA-N
Physicochemical Property
logP
1.5922
Rotatable Bonds
3
Heavy Atom Count
26
Polar Areas
112.99
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
26

"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: 155541970
ChEMBL ID
CHEMBL4519830
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