General Information of the Compound
Compound ID
CP0480930
Compound Name
2-(5H-chromeno[2,3-b]pyridin-7-yl)propanoic acid
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Structure
Formula
C15H13NO3
Molecular Weight
255.273
Canonical SMILES
CC(C(O)=O)c1ccc2Oc3ncccc3Cc2c1
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InChI
InChI=1S/C15H13NO3/c1-9(15(17)18)10-4-5-13-12(7-10)8-11-3-2-6-16-14(11)19-13/h2-7,9H,8H2,1H3,(H,17,18)
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InChIKey
TVQZAMVBTVNYLA-UHFFFAOYSA-N
CAS
52549-17-4
Physicochemical Property
logP
2.9662
Rotatable Bonds
2
Heavy Atom Count
19
Polar Areas
59.42
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
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: 4888
SID: 14847841
ChEMBL ID
CHEMBL367463
DrugBank ID
DB13514
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: PT05334, ATP-binding cassette sub-family C member 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 9800 nM
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