Details of the Drug

General Information of Drug (ID: DMPDOY8)

Drug Name
(S)-(+)-CBPG
Synonyms
CBPG; 3-[(S)-amino(carboxy)methyl]bicyclo[1.1.1]pentane-1-carboxylic acid; 180465-02-5; (S)-3-(amino(carboxy)methyl)bicyclo[1.1.1]pentane-1-carboxylic acid; CHEMBL43412; S-(+)-CBPG; EN300-88066; (S)-(+)-CBPG; AC1NSJVN; AC1Q4UAL; SCHEMBL1308145; GTPL3421; (R)-3-(amino(carboxy)methyl)bicyclo[1.1.1]pentane-1-carboxylic acid; CTK7I3432; MolPort-044-812-180; MolPort-005-313-665; ZINC1485767; BDBM50052256; AKOS026740795; FCH4013584; AS-44366; OR312475; CS-0078773; KS-00000111; (s)-(+)-2-(3'-carboxybicyclo[1.1.1]pentyl)-glycine
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 185.18
Logarithm of the Partition Coefficient (xlogp) -3.3
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C8H11NO4
IUPAC Name
3-[(S)-amino(carboxy)methyl]bicyclo[1.1.1]pentane-1-carboxylic acid
Canonical SMILES
C1C2(CC1(C2)C(=O)O)[C@@H](C(=O)O)N
InChI
InChI=1S/C8H11NO4/c9-4(5(10)11)7-1-8(2-7,3-7)6(12)13/h4H,1-3,9H2,(H,10,11)(H,12,13)/t4-,7?,8?/m1/s1
InChIKey
KNSHLWJBSDBBRH-XOJFDHPMSA-N
Cross-matching ID
PubChem CID
5311040
ChEBI ID
CHEMBL43412
TTD ID
D0OH2P
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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 5 (mGluR5) TTHS256 GRM5_HUMAN Agonist [2]
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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
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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: 3421).
2 Biochemical and electrophysiological studies on (S)-(+)-2-(3'-carboxybicyclo(1.1.1)pentyl)-glycine (CBPG), a novel mGlu5 receptor agonist endowed with mGlu1 receptor antagonist activity. Neuropharmacology. 1999 Jul;38(7):917-26.