General Information of the Compound
Compound ID
CP0384504
Compound Name
N-cyclohexyl-N-[2-(3,5-difluoroanilino)-2-oxoethyl]-4-[2-(dimethylamino)ethoxy]benzamide
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Structure
Formula
C25H31F2N3O3
Molecular Weight
459.537
Canonical SMILES
CN(C)CCOc1ccc(cc1)C(=O)N(CC(=O)Nc1cc(F)cc(F)c1)C1CCCCC1
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InChI
InChI=1S/C25H31F2N3O3/c1-29(2)12-13-33-23-10-8-18(9-11-23)25(32)30(22-6-4-3-5-7-22)17-24(31)28-21-15-19(26)14-20(27)16-21/h8-11,14-16,22H,3-7,12-13,17H2,1-2H3,(H,28,31)
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InChIKey
PRRJJZJQDLFHLQ-UHFFFAOYSA-N
Physicochemical Property
logP
4.3188
Rotatable Bonds
9
Heavy Atom Count
33
Polar Areas
61.88
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
33

"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: 56662010
ChEMBL ID
CHEMBL1835887
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: PT02185, Sodium- and chloride-dependent glycine transporter 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 19952.62 nM
   TI
   LI
   LO
   TS
Protein ID: PT01521, Sodium- and chloride-dependent glycine transporter 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 25118.86 nM
   TI
   LI
   LO
   TS