ARBACLOFEN PLACARBIL


Synonyms	Arbaclofen placarbil XP-19986 XP19986
Status
Molecule Category	UNKNOWN
UNII	W89H91R7VX
EPA CompTox	DTXSID40233754


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	JXTAALBWJQJLGN-KSSFIOAISA-N
Smiles	CC(C)C(=O)O[C@@H](OC(=O)NC[C@H](CC(=O)O)c1ccc(Cl)cc1)C(C)C
InChI	InChI=1S/C19H26ClNO6/c1-11(2)17(24)26-18(12(3)4)27-19(25)21-10-14(9-16(22)23)13-5-7-15(20)8-6-13/h5-8,11-12,14,18H,9-10H2,1-4H3,(H,21,25)(H,22,23)/t14-,18-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C19H26ClNO6
Molecular Weight	399.87
AlogP	3.81
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	101.93
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	27.0

Bioactivity

Mechanism of Action	Action	Reference
GABA-B receptor agonist	AGONIST	PubMed


Protein: GABA-B receptor Description: Gamma-aminobutyric acid type B receptor subunit 2 Organism : Homo sapiens O75899 ENSG00000136928











Protein: GABA-B receptor Description: Gamma-aminobutyric acid type B receptor subunit 1 Organism : Homo sapiens Q9UBS5 ENSG00000204681

Cross References

Resources	Reference
ChEMBL	CHEMBL2107312
DrugBank	DB08892
FDA SRS	W89H91R7VX
PubChem	11281011
SureChEMBL	SCHEMBL351833
ZINC	ZINC000014209416

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).