General Information of the Compound
Compound ID
CP0968775
Compound Name
(R)-N-benzyl-2-(4-cyano-3-methoxyphenyl)-2-(4-(3,5-difluorobenzoyl)piperazin-1-yl)acetamide
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Structure
Formula
C28H26F2N4O3
Molecular Weight
504.537
Canonical SMILES
COc1cc([C@H](C(=O)NCc2ccccc2)N2CCN(C(=O)c3cc(F)cc(F)c3)CC2)ccc1C#N
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InChI
InChI=1S/C28H26F2N4O3/c1-37-25-15-20(7-8-21(25)17-31)26(27(35)32-18-19-5-3-2-4-6-19)33-9-11-34(12-10-33)28(36)22-13-23(29)16-24(30)14-22/h2-8,13-16,26H,9-12,18H2,1H3,(H,32,35)/t26-/m1/s1
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InChIKey
JEEZZJOSUGMGIG-AREMUKBSSA-N
Physicochemical Property
logP
3.66058
Rotatable Bonds
7
Heavy Atom Count
37
Polar Areas
85.67
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
37

"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: 145991842
ChEMBL ID
CHEMBL4287784
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: PT01105, Sodium channel protein type 5 subunit alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 500 nM
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Protein ID: PT01000, Sodium channel protein type 9 subunit alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 200 nM
   TI
   LI
   LO
   TS