APLINDORE FUMARATE


Synonyms	Aplindore fumarate DAB-452 Palindore Palindore fumarate
Status
Molecule Category	Mixture
UNII	P13TV5A758


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

Structure


InChI Key	GELJVTSEGKGLDF-QDSMGTAFSA-N
Smiles	O=C(O)/C=C/C(=O)O.O=C1Cc2c(ccc3c2O[C@@H](CNCc2ccccc2)CO3)N1
InChI	InChI=1S/C18H18N2O3.C4H4O4/c21-17-8-14-15(20-17)6-7-16-18(14)23-13(11-22-16)10-19-9-12-4-2-1-3-5-12;5-3(6)1-2-4(7)8/h1-7,13,19H,8-11H2,(H,20,21);1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-;/m0./s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H22N2O7
Molecular Weight	426.43
AlogP	2.11
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	59.59
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	23.0

Bioactivity

Mechanism of Action	Action	Reference
Dopamine D2 receptor partial agonist	PARTIAL AGONIST	PubMed


Protein: Dopamine D2 receptor Description: D(2) dopamine receptor Organism : Homo sapiens P14416 ENSG00000149295

Cross References

Resources	Reference
ChEMBL	CHEMBL2104864
FDA SRS	P13TV5A758
PubChem	6440763
SureChEMBL	SCHEMBL1231153

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).