General Information of the Compound
Compound ID
CP0879098
Compound Name
(E)-1-(2-(2-((2'-chlorobiphenyl-2-yl)methylene)hydrazinyl)ethyl)piperidine-3-carboxylic acid
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Structure
Formula
C21H24ClN3O2
Molecular Weight
385.895
Canonical SMILES
O=C(O)C1CCCN(CCN/N=C/c2ccccc2-c2ccccc2Cl)C1
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InChI
InChI=1S/C21H24ClN3O2/c22-20-10-4-3-9-19(20)18-8-2-1-6-16(18)14-24-23-11-13-25-12-5-7-17(15-25)21(26)27/h1-4,6,8-10,14,17,23H,5,7,11-13,15H2,(H,26,27)/b24-14+
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InChIKey
NWVSELWWRYDLAI-ZVHZXABRSA-N
Physicochemical Property
logP
3.7271
Rotatable Bonds
7
Heavy Atom Count
27
Polar Areas
64.93
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
27

"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: 71563309
SID: 163563764
ChEMBL ID
CHEMBL2315946
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 = 478.63 nM
   TI
   LI
   LO
   TS
2
Ki = 65.46 nM
   TI
   LI
   LO
   TS