General Information of the Compound
Compound ID
CP0503338
Compound Name
N-cyclohexyl-N-[2-(3,5-difluoroanilino)-2-oxoethyl]-6-pyrrolidin-1-ylpyridine-3-carboxamide
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Structure
Formula
C24H28F2N4O2
Molecular Weight
442.51
Canonical SMILES
Fc1cc(F)cc(NC(=O)CN(C2CCCCC2)C(=O)c2ccc(nc2)N2CCCC2)c1
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InChI
InChI=1S/C24H28F2N4O2/c25-18-12-19(26)14-20(13-18)28-23(31)16-30(21-6-2-1-3-7-21)24(32)17-8-9-22(27-15-17)29-10-4-5-11-29/h8-9,12-15,21H,1-7,10-11,16H2,(H,28,31)
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InChIKey
XIJHHCFXYWFGFS-UHFFFAOYSA-N
Physicochemical Property
logP
4.3736
Rotatable Bonds
6
Heavy Atom Count
32
Polar Areas
65.54
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
32

"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: 56662012
ChEMBL ID
CHEMBL1835889
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 = 158.49 nM
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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 = 7943.28 nM
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   LI
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   TS