General Information of the Compound
Compound ID
CP0394086
Compound Name
(2E,4E)-5-(1,3-benzodioxol-5-yl)-2-(piperidine-1-carbonyl)penta-2,4-dienenitrile
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Structure
Formula
C18H18N2O3
Molecular Weight
310.353
Canonical SMILES
O=C(N1CCCCC1)C(=C\C=C\c1ccc2OCOc2c1)\C#N
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InChI
InChI=1S/C18H18N2O3/c19-12-15(18(21)20-9-2-1-3-10-20)6-4-5-14-7-8-16-17(11-14)23-13-22-16/h4-8,11H,1-3,9-10,13H2/b5-4+,15-6+
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InChIKey
RJHXVSJWHHQHNK-VCXFDYNHSA-N
Physicochemical Property
logP
2.89098
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
62.56
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
23

"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: 155530390
ChEMBL ID
CHEMBL4464272
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)  2
1
IC50 = 143 nM
   TI
   LI
   LO
   TS
2
Ki = 20.6 nM
   TI
   LI
   LO
   TS