deutetrabenazine - Moligand™ , Inhibitor of Vesicular monoamine transporter 2, CAS No.1392826-25-3, Inhibitor of Vesicular monoamine transporter 2

CAS: 1392826-25-3 Cat. No.: D609844 EC Number: 813-698-4 PubChem CID: 73437646

GRADE & PURITY Moligand™

Synonyms

AKOS040742713 | SCHEMBL16227993 | D10701 | GTPL8707 | DTXSID601027934 | Austedo (TN) | Deutetrabenazine | Deutetrabenazine (USAN/INN) | SD809 | EX-A4770 | 1392826-25-3 | Tetrabenazine-d6 | Q27077026 | Ro 1-9569 D6 | (3R,11bR)-3-(2-methylpropyl)-9,10-bis(t

Storage

Room temperature

Specifications

Synonyms

AKOS040742713 | SCHEMBL16227993 | D10701 | GTPL8707 | DTXSID601027934 | Austedo (TN) | Deutetrabenazine | Deutetrabenazine (USAN/INN) | SD809 | EX-A4770 | 1392826-25-3 | Tetrabenazine-d6 | Q27077026 | Ro 1-9569 D6 | (3R,11bR)-3-(2-methylpropyl)-9,10-bis(t

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of Vesicular monoamine transporter 2

Names and Identifiers

• Canonical Smiles: CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1=O)OC)OC
• IUPAC Name: (3R,11bR)-3-(2-methylpropyl)-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
• InChIKey: MKJIEFSOBYUXJB-VFJJUKLQSA-N
• INCHI: 1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m1/s1/i3D3,4D3
• Isomeric SMILES: [2H]C([2H])([2H])OC1=C(C=C2[C@H]3CC(=O)[C@@H](CN3CCC2=C1)CC(C)C)OC([2H])([2H])[2H]
• Alternate CAS: 1392826-25-3
• PubChem CID: 73437646
• MeSH Entry Terms: Austedo;deutetrabenazine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Tetrahydroisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Tetrahydroisoquinolines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetrahydroisoquinolines
• Alternative Parents: Anisoles Piperidinones Aralkylamines Alkyl aryl ethers Trialkylamines Cyclic ketones Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroisoquinoline - Anisole - Phenol ether - Alkyl aryl ether - Piperidinone - Aralkylamine - Piperidine - Benzenoid - Tertiary aliphatic amine - Tertiary amine - Ketone - Cyclic ketone - Azacycle - Ether - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

SLC18A2 Tclin Synaptic vesicular amine transporter (0 Activities)

Discover Target: SLC18A2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Molecular Weight: 323.500 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 323.237 Da
• Monoisotopic Mass: 323.237 Da
• Topological Polar Surface Area: 38.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 425.000
• Isotope Atom Count: 6
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1392826-25-3. InChIKey MKJIEFSOBYUXJB-VFJJUKLQSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.