General Information of the Compound
Compound ID
CP0545425
Compound Name
(E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoic acid
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Structure
Formula
C15H16N2O2
Molecular Weight
256.305
Canonical SMILES
OC(=O)C(=C\c1ccc(cc1)N1CCCCC1)\C#N
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InChI
InChI=1S/C15H16N2O2/c16-11-13(15(18)19)10-12-4-6-14(7-5-12)17-8-2-1-3-9-17/h4-7,10H,1-3,8-9H2,(H,18,19)/b13-10+
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InChIKey
JADPBIFXTKFCDU-JLHYYAGUSA-N
Physicochemical Property
logP
2.66848
Rotatable Bonds
3
Heavy Atom Count
19
Polar Areas
64.33
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: 8272191
ChEMBL ID
CHEMBL3582417
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: PT06330, Monocarboxylate transporter 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000478 RBE4 Rattus norvegicus (Rat)  2
1
IC50 = 110 nM
   TI
   LI
   LO
   TS
2
IC50 = 140 nM
   TI
   LI
   LO
   TS