General Information of the Compound
Compound ID
CP0499134
Compound Name
ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate
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Structure
Formula
C16H19NO4
Molecular Weight
289.331
Canonical SMILES
CCOC(=O)c1cc2ccc(cc2oc1=O)N(CC)CC
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InChI
InChI=1S/C16H19NO4/c1-4-17(5-2)12-8-7-11-9-13(15(18)20-6-3)16(19)21-14(11)10-12/h7-10H,4-6H2,1-3H3
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InChIKey
MSOLGAJLRIINNF-UHFFFAOYSA-N
CAS
28705-46-6
Physicochemical Property
logP
2.8159
Rotatable Bonds
5
Heavy Atom Count
21
Polar Areas
59.75
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
21

"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: 120014
SID: 16352253
ChEMBL ID
CHEMBL256699
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 = 45520 nM
   TI
   LI
   LO
   TS