General Information of the Compound
Compound ID
CP0098440
Compound Name
(S)-4-(amino(carboxy)methyl)-2-hydroxybenzoic acid
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Synonyms
(S)-4-(amino(carboxy)methyl)-2-hydroxybenzoic acid
(S)-4-CARBOXY-3-HYDROXYPHENYLGLYCINE
(S)-4C3H-PG
(S)-4C3HPG
(s)-4C3HPG
4-Carboxy-3-hydroxy-L-phenylglycine
4-Carboxy-3-hydroxyphenylglycine, (S)-
4-[(1S)-1-amino-2-hydroxy-2-oxoethyl]-2-hydroxybenzoic acid
4C3HPG
85148-82-9
AC1NSKO9
BDBM50053585
BN0022
Benzeneacetic acid, alpha-amino-4-carboxy-3-hydroxy-, (alphaS)-
CHEMBL39372
CTK8F2145
DFS3SIU1ME
GTPL1374
MolPort-003-983-491
PDSP1_001316
PDSP2_001300
SCHEMBL12648356
Tocris-0320
UNII-DFS3SIU1ME
ZINC2559031
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Structure
Formula
C9H9NO5
Molecular Weight
211.173
Canonical SMILES
N[C@H](C(O)=O)c1ccc(C(O)=O)c(O)c1
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InChI
InChI=1S/C9H9NO5/c10-7(9(14)15)4-1-2-5(8(12)13)6(11)3-4/h1-3,7,11H,10H2,(H,12,13)(H,14,15)/t7-/m0/s1
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InChIKey
GXZSAQLJWLCLOX-ZETCQYMHSA-N
Physicochemical Property
logP
0.1748
Rotatable Bonds
3
Heavy Atom Count
15
Polar Areas
120.85
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
4
Complexity
15

"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: 5311455
SID: 14797706
ChEMBL ID
CHEMBL39372
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: PT02444, Metabotropic glutamate receptor 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 40000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT02446, Metabotropic glutamate receptor 4
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 > 100000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( (S)-4C3HPG )
Drug Name (S)-4C3HPG
Target(s)
Metabotropic glutamate receptor 1 (mGluR1)
 Target Info 
Antagonist
Metabotropic glutamate receptor 5 (mGluR5)
 Target Info 
Antagonist
Metabotropic glutamate receptor 2 (mGluR2)
 Target Info 
Agonist