General Information of the Compound
Compound ID
CP0390623
Compound Name
1-[2-[(E)-[2-(2-fluoro-6-methoxyphenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid;hydrochloride
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Structure
Formula
C21H24ClFN2O4
Molecular Weight
422.884
Canonical SMILES
Cl.COc1cccc(F)c1-c1ccccc1\C=N\OCCN1CCC(C1)C(O)=O
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InChI
InChI=1S/C21H23FN2O4.ClH/c1-27-19-8-4-7-18(22)20(19)17-6-3-2-5-15(17)13-23-28-12-11-24-10-9-16(14-24)21(25)26;/h2-8,13,16H,9-12,14H2,1H3,(H,25,26);1H/b23-13+;
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InChIKey
AYXYVAACGRBCMO-PUZWSPMBSA-N
Physicochemical Property
logP
3.6801
Rotatable Bonds
8
Heavy Atom Count
29
Polar Areas
71.36
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 155566615
ChEMBL ID
CHEMBL4587609
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: PT03285, Sodium- and chloride-dependent GABA transporter 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 1905.46 nM
   TI
   LI
   LO
   TS
2
Ki = 407.38 nM
   TI
   LI
   LO
   TS
Protein ID: PT03705, Sodium- and chloride-dependent GABA transporter 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 >= 100000 nM
   TI
   LI
   LO
   TS
Protein ID: PT03076, Sodium- and chloride-dependent GABA transporter 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 >= 100000 nM
   TI
   LI
   LO
   TS