VALBENAZINE


Synonyms	Mt-5199 NBI-98854 Valbenazine
Status
Molecule Category	Free-form
ATC	N07XX13
UNII	54K37P50KH


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

Structure


InChI Key	GEJDGVNQKABXKG-CFKGEZKQSA-N
Smiles	COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2
InChI	InChI=1S/C24H38N2O4/c1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3/t17-,19-,20-,23+/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C24H38N2O4
Molecular Weight	418.58
AlogP	3.56
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	74.02
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	30.0

Bioactivity

Mechanism of Action	Action	Reference
Synaptic vesicular amine transporter inhibitor	INHIBITOR	PubMed


Protein: Synaptic vesicular amine transporter Description: Synaptic vesicular amine transporter Organism : Homo sapiens Q05940 ENSG00000165646

Related Entries

Cross References

Resources	Reference
ChEMBL	CHEMBL2364639
DrugBank	DB11915
DrugCentral	5227
FDA SRS	54K37P50KH
Guide to Pharmacology	8694
PubChem	24795069
SureChEMBL	SCHEMBL15932979
ZINC	ZINC000043195697

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).