Details of the Drug

General Information of Drug (ID: DMVO1C0)

Drug Name
NBI-98854
Synonyms NBI-98782; Vesicular monoamine transporter 2 inhibitor (CNS indications), Neurocrine; VMAT-2 inhibitor (CNS disease), Neurocrine
Indication
Disease Entry ICD 11 Status REF
Movement disorder 8A07-8A0Z Phase 3 [1]
Tourette syndrome 8A05.00 Phase 2 [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 319.4
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C19H29NO3
IUPAC Name
9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
Canonical SMILES
CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1O)OC)OC
InChI
InChI=1S/C19H29NO3/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/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3
InChIKey
WEQLWGNDNRARGE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
123836
ChEBI ID
CHEMBL4206824
CAS Number
3466-75-9
DrugBank ID
DB16905
TTD ID
D0IX1I
VARIDT ID
DR01064
INTEDE ID
DR1665
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Synaptic vesicle amine transporter (SLC18A2) TTNZRI3 VMAT2_HUMAN Inhibitor [3]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 2D6 (CYP2D6)
Main DME 		DECB0K3 CP2D6_HUMAN Substrate [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Movement disorder
ICD Disease Classification 8A07-8A0Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Synaptic vesicle amine transporter (SLC18A2) DTT SLC18A2 2.69E-02 -0.04 -0.11
Cytochrome P450 2D6 (CYP2D6) DME CYP2D6 7.30E-01 -1.91E-02 -1.41E-01
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 8694).
2 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3 NBI-98854, a selective monoamine transport inhibitor for the treatment of tardive dyskinesia: A randomized, double-blind, placebo-controlled study. Mov Disord. 2015 Oct;30(12):1681-7.
4 Tardive dyskinesia: placing vesicular monoamine transporter type 2 (VMAT2) inhibitors into clinical perspective. Expert Rev Neurother. 2018 Apr;18(4):323-332.