General Information of the Compound
Compound ID
CP0457826
Compound Name
(2S)-2-amino-4-[hydroxy-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]phosphoryl]butanoic acid
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Structure
Formula
C11H11F5NO5P
Molecular Weight
363.175
Canonical SMILES
N[C@@H](CCP(O)(=O)C(O)c1c(F)c(F)c(F)c(F)c1F)C(O)=O
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InChI
InChI=1S/C11H11F5NO5P/c12-5-4(6(13)8(15)9(16)7(5)14)11(20)23(21,22)2-1-3(17)10(18)19/h3,11,20H,1-2,17H2,(H,18,19)(H,21,22)/t3-,11?/m0/s1
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InChIKey
JSRDFWNYGOLQRY-HJNJIHEWSA-N
Physicochemical Property
logP
1.4454
Rotatable Bonds
6
Heavy Atom Count
23
Polar Areas
120.85
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
4
Complexity
23

"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: 24780225
SID: 49704584
ChEMBL ID
CHEMBL4061016
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: PT02199, Metabotropic glutamate receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 4900 nM
   TI
   LI
   LO
   TS
2
EC50 = 5600 nM
   TI
   LI
   LO
   TS
Protein ID: PT02744, Metabotropic glutamate receptor 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 30000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01311, Metabotropic glutamate receptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 > 100000 nM
   TI
   LI
   LO
   TS
Protein ID: PT02739, Metabotropic glutamate receptor 8
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 7600 nM
   TI
   LI
   LO
   TS
2
EC50 = 18500 nM
   TI
   LI
   LO
   TS