General Information of the Compound
Compound ID
CP0116191
Compound Name
2-(dimethylamino)ethyl (E)-3-[3-[(3,4-dimethylphenyl)carbamoyl]-4-oxochromen-6-yl]prop-2-enoate
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Structure
Formula
C25H26N2O5
Molecular Weight
434.492
Canonical SMILES
CN(C)CCOC(=O)\C=C\c1ccc2occ(C(=O)Nc3ccc(C)c(C)c3)c(=O)c2c1
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InChI
InChI=1S/C25H26N2O5/c1-16-5-8-19(13-17(16)2)26-25(30)21-15-32-22-9-6-18(14-20(22)24(21)29)7-10-23(28)31-12-11-27(3)4/h5-10,13-15H,11-12H2,1-4H3,(H,26,30)/b10-7+
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InChIKey
UFUJGMUUZMRBHG-JXMROGBWSA-N
Physicochemical Property
logP
3.78014
Rotatable Bonds
7
Heavy Atom Count
32
Polar Areas
88.85
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
32

"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: 145979756
ChEMBL ID
CHEMBL4282350
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 = 3650 nM
   TI
   LI
   LO
   TS