General Information of the Compound
Compound ID
CP0462097
Compound Name
(E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(6-fluoropyridin-3-yl)phenyl]ethyl]prop-2-enamide
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Structure
Formula
C22H18F2N2O
Molecular Weight
364.395
Canonical SMILES
C[C@H](NC(=O)\C=C\c1ccccc1F)c1cccc(c1)-c1ccc(F)nc1
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InChI
InChI=1S/C22H18F2N2O/c1-15(26-22(27)12-10-16-5-2-3-8-20(16)23)17-6-4-7-18(13-17)19-9-11-21(24)25-14-19/h2-15H,1H3,(H,26,27)/b12-10+/t15-/m0/s1
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InChIKey
UZXOICNXSPXWIT-PABFRNLHSA-N
Physicochemical Property
logP
4.9174
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
41.99
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
27

"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: 10270128
SID: 15275021
ChEMBL ID
CHEMBL361184
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: PT06112, Potassium voltage-gated channel subfamily KQT member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 10 nM
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