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Chemical structure of NBI-98782

GC36705

NBI-98782

Also known as (2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol

NBI-98782(alpha-dihydrotetrabenazine) is a vesicular monoamine transporter (VMAT2) inhibtior with an Ki value of 0·97 nM

ChemicalCAS85081-18-1MW319.44FormulaC19H29NO3
CAS number
85081-18-1
Molecular weight
319.44
Formula
C19H29NO3
Solubility
DMSO： 33·33 mg/mL (104·34 mM)
InChIKey
WEQLWGNDNRARGE-DJIMGWMZSA-N
Catalogue number
GC36705
Brand
GLPBIO
Computed properties PubChem CID 14580381 · XLogP 3.2 · TPSA 41.9 Ų · H-bond donors 1
XLogP
3.2
TPSA
41.9 Ų
H-bond donors
1
H-bond acceptors
4
Rotatable bonds
4
Heavy atoms
23

SMILES CC(C)C[C@@H]1CN2CCC3=CC(=C(C=C3[C@H]2C[C@H]1O)OC)OC

Computed descriptors from PubChem (CID 14580381), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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