General Information of the Compound
Compound ID
CP0332857
Compound Name
1-(3,4-dimethylcyclopentyl)-N-ethyl-N-[[3-[[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]pyrrolidin-3-amine
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Structure
Formula
C29H37FN4O2
Molecular Weight
492.639
Canonical SMILES
CCN(Cc1cccc(OCc2noc(n2)-c2ccccc2F)c1)C1CCN(C1)C1CC(C)C(C)C1
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InChI
InChI=1S/C29H37FN4O2/c1-4-33(23-12-13-34(18-23)24-14-20(2)21(3)15-24)17-22-8-7-9-25(16-22)35-19-28-31-29(36-32-28)26-10-5-6-11-27(26)30/h5-11,16,20-21,23-24H,4,12-15,17-19H2,1-3H3
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InChIKey
SORMGDAGOZUFDS-UHFFFAOYSA-N
Physicochemical Property
logP
5.7855
Rotatable Bonds
9
Heavy Atom Count
36
Polar Areas
54.63
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
36

"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: 44438474
ChEMBL ID
CHEMBL392350
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: PT00897, Potassium voltage-gated channel subfamily H member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 222 nM
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   LI
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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
Ki = 85.3 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 = 857 nM
   TI
   LI
   LO
   TS