General Information of the Compound
Compound ID
CP0413834
Compound Name
(RS)-2-Amino-3-(5,6-dichloro-3'-hydroxybiphenyl-3-yl)-propanoic acid
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Structure
Formula
C15H13Cl2NO3
Molecular Weight
326.179
Canonical SMILES
NC(Cc1cc(Cl)c(Cl)c(c1)-c1cccc(O)c1)C(O)=O
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InChI
InChI=1S/C15H13Cl2NO3/c16-12-5-8(6-13(18)15(20)21)4-11(14(12)17)9-2-1-3-10(19)7-9/h1-5,7,13,19H,6,18H2,(H,20,21)
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InChIKey
ZNFSSBKROKSXNN-UHFFFAOYSA-N
Physicochemical Property
logP
3.3204
Rotatable Bonds
4
Heavy Atom Count
21
Polar Areas
83.55
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
21

"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: 45101467
SID: 87547992
ChEMBL ID
CHEMBL611036
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: PT02409, Glutamate receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 17100 nM
   TI
   LI
   LO
   TS
Protein ID: PT01414, Glutamate receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 5030 nM
   TI
   LI
   LO
   TS
Protein ID: PT03116, Glutamate receptor 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 55100 nM
   TI
   LI
   LO
   TS
Protein ID: PT02200, Glutamate receptor ionotropic, kainate 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  2
1
Ki = 92300 nM
   TI
   LI
   LO
   TS
2
Ki > 100000 nM
   TI
   LI
   LO
   TS
Protein ID: PT02201, Glutamate receptor ionotropic, kainate 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 78100 nM
   TI
   LI
   LO
   TS
Protein ID: PT02970, Glutamate receptor ionotropic, kainate 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 52300 nM
   TI
   LI
   LO
   TS