General Information of the Compound
Compound ID
CP0566577
Compound Name
3-benzyl-8-hydroxy-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-7-carbaldehyde
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Structure
Formula
C20H17NO4
Molecular Weight
335.359
Canonical SMILES
Oc1ccc2c3CCN(Cc4ccccc4)Cc3c(=O)oc2c1C=O
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InChI
InChI=1S/C20H17NO4/c22-12-17-18(23)7-6-15-14-8-9-21(10-13-4-2-1-3-5-13)11-16(14)20(24)25-19(15)17/h1-7,12,23H,8-11H2
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InChIKey
QYLNBQAISALMNC-UHFFFAOYSA-N
Physicochemical Property
logP
2.8694
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
70.75
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: 86290459
ChEMBL ID
CHEMBL3265271
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 = 113 nM
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