API and parent drug

Valbenazine

CAS 1025504-45-3 · C24H38N2O4 · 6 related records

01API identity and structure

2D structurePubChem CID 24795069
2D structure: Valbenazine, CAS 1025504-45-3
Structure of Valbenazine (CAS 1025504-45-3). LazyChem record. Source identity: PubChem CID 24795069. Confirm the identifiers before analytical use.Download structure image
API / medicine nameValbenazine
CAS RN1025504-45-3
PubChem CID24795069
Molecular formulaC24H38N2O4
Molecular weight418.6 g/mol
IUPAC name[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
Defined stereocentres4
Unassigned stereocentres0
SMILESCC(C)C[C@@H]1CN2CCC3=CC(=C(C=C3[C@H]2C[C@H]1OC(=O)[C@H](C(C)C)N)OC)OC
InChINot listed
InChIKeyGEJDGVNQKABXKG-CFKGEZKQSA-N

02Stereochemistry

The published structure contains 4 defined and 0 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres42D structure
Unassigned stereocentres02D structure
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 16Before symmetry reduction

Published same-connectivity configurations

4 records

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

03Structural nitrosamine screen

Record-level resultNo candidate is published

No record-level structural candidate is currently published for this identity.

This result does not predict manufacturing conditions, formation, analytical findings or absence of risk. A process-specific assessment is required.

04India status for this compound

The result below applies only to this exact compound identity and CAS number.

NDPS / RCSNOT FOUND IN REVIEWED ENTRIESNo exact reviewed identity entry was found. Generic, class, analogue, salt and isomer provisions were not evaluated. Confirm the current official schedule before a regulatory decision.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 1025504-45-3 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

06Sources