General Information of the Compound
Compound ID
CP0428573
Compound Name
(3E)-3-[(6-aminopyridin-3-yl)methylidene]chromen-4-one
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Structure
Formula
C15H12N2O2
Molecular Weight
252.273
Canonical SMILES
Nc1ccc(\C=C2/COc3ccccc3C2=O)cn1
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InChI
InChI=1S/C15H12N2O2/c16-14-6-5-10(8-17-14)7-11-9-19-13-4-2-1-3-12(13)15(11)18/h1-8H,9H2,(H2,16,17)/b11-7+
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InChIKey
VPSCHBPCLBJLJO-YRNVUSSQSA-N
Physicochemical Property
logP
2.3225
Rotatable Bonds
1
Heavy Atom Count
19
Polar Areas
65.21
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
19

"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: 127051346
ChEMBL ID
CHEMBL3805869
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: PT01362, Amine oxidase [flavin-containing] B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 2390 nM
   TI
   LI
   LO
   TS