General Information of the Compound
Compound ID
CP0853483
Compound Name
N-(3-methoxybenzyl)-6-nitrobenzofuro[2,3-b]pyridin-4-amine
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Structure
Formula
C19H15N3O4
Molecular Weight
349.346
Canonical SMILES
COc1cccc(CNc2ccnc3oc4ccc([N+](=O)[O-])cc4c23)c1
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InChI
InChI=1S/C19H15N3O4/c1-25-14-4-2-3-12(9-14)11-21-16-7-8-20-19-18(16)15-10-13(22(23)24)5-6-17(15)26-19/h2-10H,11H2,1H3,(H,20,21)
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InChIKey
POGJXWKWBPLXOA-UHFFFAOYSA-N
Physicochemical Property
logP
4.5099
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
90.43
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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: 145973553
ChEMBL ID
CHEMBL4217461
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: PT00922, Epidermal growth factor receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 2740 nM
   TI
   LI
   LO
   TS
Protein ID: PT01104, Insulin-like growth factor 1 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 4560 nM
   TI
   LI
   LO
   TS