Details of the Drug

General Information of Drug (ID: DMQK4I2)

Drug Name

(S)-4C3HPG

Synonyms

(S)-4-CARBOXY-3-HYDROXYPHENYLGLYCINE; 85148-82-9; (s)-4C3HPG; DFS3SIU1ME; UNII-DFS3SIU1ME; (S)-4-(amino(carboxy)methyl)-2-hydroxybenzoic acid; CHEMBL39372; (S)-4C3H-PG; Benzeneacetic acid, alpha-amino-4-carboxy-3-hydroxy-, (alphaS)-; 4-[(1S)-1-amino-2-hydroxy-2-oxoethyl]-2-hydroxybenzoic acid; 4C3HPG; Tocris-0320; 4-Carboxy-3-hydroxyphenylglycine, (S)-; AC1NSKO9; GTPL1374; SCHEMBL12648356; CTK8F2145; MolPort-003-983-491; ZINC2559031; PDSP1_001316; PDSP2_001300; BDBM50053585; 4-Carboxy-3-hydroxy-L-phenylglycine; BN0022

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

211.17

Logarithm of the Partition Coefficient (xlogp)

-1

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C9H9NO5
IUPAC Name: 4-[(S)-amino(carboxy)methyl]-2-hydroxybenzoic acid
Canonical SMILES: C1=CC(=C(C=C1[C@@H](C(=O)O)N)O)C(=O)O
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
InChIKey: GXZSAQLJWLCLOX-ZETCQYMHSA-N

Cross-matching ID

PubChem CID: 5311455
CAS Number: 85148-82-9
TTD ID: D0S6DK

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Metabotropic glutamate receptor 1 (mGluR1)	TTVBPDM	GRM1_HUMAN	Antagonist	[2]
Metabotropic glutamate receptor 2 (mGluR2)	TTXJ47W	GRM2_HUMAN	Agonist	[3]
Metabotropic glutamate receptor 5 (mGluR5)	TTHS256	GRM5_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Metabotropic glutamate receptor 5 (mGluR5)	DTT	GRM5	9.81E-07	-0.26	-0.54

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 1374).
2	Characterization of [(3)H]Quisqualate binding to recombinant rat metabotropic glutamate 1a and 5a receptors and to rat and human brain sections. J Neurochem. 2000 Dec;75(6):2590-601.
3	Characterization of [3H]-(2S,2'R,3'R)-2-(2',3'-dicarboxy-cyclopropyl)glycine ([3H]-DCG IV) binding to metabotropic mGlu2 receptor-transfected cell membranes. Br J Pharmacol. 1998 Feb;123(3):497-504.