General Information of the Compound
Compound ID
CP0411688
Compound Name
prop-2-enyl 7-formyl-8-(methoxymethoxy)-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carboxylate
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Structure
Formula
C19H19NO7
Molecular Weight
373.361
Canonical SMILES
COCOc1ccc2c3CCN(Cc3c(=O)oc2c1C=O)C(=O)OCC=C
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InChI
InChI=1S/C19H19NO7/c1-3-8-25-19(23)20-7-6-12-13-4-5-16(26-11-24-2)15(10-21)17(13)27-18(22)14(12)9-20/h3-5,10H,1,6-9,11H2,2H3
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InChIKey
YTGZNBVXXCPOIX-UHFFFAOYSA-N
Physicochemical Property
logP
2.2689
Rotatable Bonds
6
Heavy Atom Count
27
Polar Areas
95.28
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Complexity
27

"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: 86290502
ChEMBL ID
CHEMBL3265275
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: PT02289, Serine/threonine-protein kinase/endoribonuclease IRE1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 > 20000 nM
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   LI
   LO
   TS