Valbenazine (CED0011399)

Record Information

Version

1.0

Creation Date

2026-04-05 13:38:27 UTC

Update Date

2026-08-22 04:08:31 UTC

SynCED ID

CED0011399

Secondary Accession Numbers

CHEM102974

Identification

Common Name

Valbenazine

Class

Small Molecule

Description

Valbenazine is an organic compound with the formula C24H38N2O4 and an average molecular weight of 418.58 g/mol. Valbenazine belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. It is utilized within healthcare, pharmaceuticals, and veterinary products as an unclassified nervous system drug, with oral administration as the recorded exposure route. Regarding its mechanism of action, the compound acts as an antagonist and inhibitor of the synaptic vesicular amine transporter (SLC18A2).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₄H₃₈N₂O₄

Average Molecular Mass

418.578 g/mol

Monoisotopic Mass

418.283 g/mol

CAS Registry Number

1025504-45-3

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

COC1=C(OC)C=C2[C@H]3C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN3CCC2=C1

InChI Identifier

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

InChI Key

GEJDGVNQKABXKG-CFKGEZKQSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0gb9-4205900000-c2a4eea0e727d6bf37bd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fk9-9205000000-9dfb634dd9b52329e4fd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9430000000-fbf1e04f8ad569df66c0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-1006900000-c61d5445f66b4349c7ce	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014j-4927200000-052a6e86cac59147f1ca	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ik9-6396000000-64175a1aa8778e97fe9c	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
1056.0 Log mg/kg [590:1900]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000384	Unclassified nervous system drugs?Unclassified nervous system drugs encompass a wide range of synthetic chemicals that are designed to affect the central and peripheral nervous systems.	Healthcare, pharmaceuticals & veterinary products	Not Available

Pathways

1 pathwayPathway Source: PathBank

Valbenazine Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Synaptic vesicular amine transporter	Q05940	Humans	Predicted (SEA)	Prediction Confidence Score 0.594 Applicability Domain 0.65 Statistical Significance 1.00e-04 Supporting Reference Compounds 24 E-value 0.778492
Click to view 3D structure	Synaptic vesicular amine transporter	Q01827	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.494 Applicability Domain 0.65 Statistical Significance 1.50e-04 Supporting Reference Compounds 18 E-value 1.16774
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.41 Applicability Domain 0.65 Statistical Significance 0.0161 Supporting Reference Compounds 955 E-value 125.571
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	Prediction Confidence Score 0.348 Applicability Domain 0.38 Statistical Significance 0.0322 Supporting Reference Compounds 953 E-value 250.986
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	Prediction Confidence Score 0.348 Applicability Domain 0.38 Statistical Significance 0.0145 Supporting Reference Compounds 425 E-value 113.271
Click to view 3D structure	Tissue factor	P13726	Humans	Predicted (SEA)	Prediction Confidence Score 0.344 Applicability Domain 0.38 Statistical Significance 0.0022 Supporting Reference Compounds 29 E-value 17.049
Click to view 3D structure	Synaptic vesicular amine transporter	Q8BRU6	Mouse	Predicted (SEA)	Prediction Confidence Score 0.344 Applicability Domain 0.65 Statistical Significance 9.00e-05 Supporting Reference Compounds 9 E-value 0.700643
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.342 Applicability Domain 0.38 Statistical Significance 0.0436 Supporting Reference Compounds 1103 E-value 339.812
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.338 Applicability Domain 0.38 Statistical Significance 0.0349 Supporting Reference Compounds 861 E-value 271.46
Click to view 3D structure	Alpha-1A adrenergic receptor	P43140	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.324 Applicability Domain 0.486 Statistical Significance 0.0145 Supporting Reference Compounds 208 E-value 113.271
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	Prediction Confidence Score 0.305 Applicability Domain 0.486 Statistical Significance 0.0279 Supporting Reference Compounds 386 E-value 217.199
Click to view 3D structure	D(1B) dopamine receptor	P21918	Humans	Predicted (SEA)	Prediction Confidence Score 0.302 Applicability Domain 0.38 Statistical Significance 0.0214 Supporting Reference Compounds 209 E-value 166.987
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.302 Applicability Domain 0.377 Statistical Significance 0.0608 Supporting Reference Compounds 562 E-value 473.245
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.301 Applicability Domain 0.486 Statistical Significance 0.0405 Supporting Reference Compounds 487 E-value 315.211
Click to view 3D structure	D(4) dopamine receptor	P21917	Humans	Predicted (SEA)	Prediction Confidence Score 0.299 Applicability Domain 0.38 Statistical Significance 0.0586 Supporting Reference Compounds 524 E-value 456.586
Click to view 3D structure	ATP-dependent translocase ABCB1	P08183	Humans	Predicted (SEA)	Prediction Confidence Score 0.298 Applicability Domain 0.486 Statistical Significance 0.0197 Supporting Reference Compounds 139 E-value 153.597
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.294 Applicability Domain 0.557 Statistical Significance 0.1881 Supporting Reference Compounds 1498 E-value 1464.66
Click to view 3D structure	Alpha-1B adrenergic receptor	P15823	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.294 Applicability Domain 0.486 Statistical Significance 0.0146 Supporting Reference Compounds 130 E-value 114.049
Click to view 3D structure	Alpha-1B adrenergic receptor	P35368	Humans	Predicted (SEA)	Prediction Confidence Score 0.289 Applicability Domain 0.338 Statistical Significance 0.0369 Supporting Reference Compounds 298 E-value 287.108
Click to view 3D structure	Alpha-1A adrenergic receptor	P35348	Humans	Predicted (SEA)	Prediction Confidence Score 0.289 Applicability Domain 0.338 Statistical Significance 0.0473 Supporting Reference Compounds 376 E-value 368.227
Click to view 3D structure	Synaptic vesicular amine transporter	Q27963	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.531 Statistical Significance 4.00e-05 Supporting Reference Compounds 3 E-value 0.311397
Click to view 3D structure	Alpha-1D adrenergic receptor	P25100	Humans	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.338 Statistical Significance 0.0389 Supporting Reference Compounds 258 E-value 302.989
Click to view 3D structure	5-hydroxytryptamine receptor 7	P34969	Humans	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.305 Statistical Significance 0.088 Supporting Reference Compounds 565 E-value 685.307
Click to view 3D structure	D(3) dopamine receptor	P19020	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.338 Statistical Significance 0.0531 Supporting Reference Compounds 145 E-value 413.379
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.266 Applicability Domain 0.286 Low confidence Statistical Significance 0.139 Supporting Reference Compounds 686 E-value 1081.79