General Information of the Compound
Compound ID
CP0493044
Compound Name
phenyl (2E,4E)-5-(1,3-benzodioxol-5-yl)-2-cyanopenta-2,4-dienoate
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Structure
Formula
C19H13NO4
Molecular Weight
319.316
Canonical SMILES
O=C(Oc1ccccc1)C(=C\C=C\c1ccc2OCOc2c1)\C#N
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InChI
InChI=1S/C19H13NO4/c20-12-15(19(21)24-16-7-2-1-3-8-16)6-4-5-14-9-10-17-18(11-14)23-13-22-17/h1-11H,13H2/b5-4+,15-6+
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InChIKey
CWOXRHRQESBIRY-VCXFDYNHSA-N
Physicochemical Property
logP
3.48408
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
68.55
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
24

"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: 155539339
ChEMBL ID
CHEMBL4514607
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 = 215 nM
   TI
   LI
   LO
   TS