Details of the Drug

General Information of Drug (ID: DMQSA2V)

Drug Name
Valbenazine Tosylate
Synonyms Valbenazine ditosylate; UNII-5SML1T733B; 5SML1T733B; Valbenazine tosylate [USAN]; Valbenazine tosylate (USAN); 1639208-54-0; NBI-98854 ditosylate
Indication
Disease Entry ICD 11 Status REF
Tardive dyskinesia 8A02.10 Approved [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
2		 Molecular Weight 763
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 10
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 12
Chemical Identifiers
Formula
C38H54N2O10S2
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;4-methylbenzenesulfonic acid
Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)C[C@@H]1CN2CCC3=CC(=C(C=C3[C@H]2C[C@H]1OC(=O)[C@H](C(C)C)N)OC)OC
InChI
InChI=1S/C24H38N2O4.2C7H8O3S/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;2*1-6-2-4-7(5-3-6)11(8,9)10/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3;2*2-5H,1H3,(H,8,9,10)/t17-,19-,20-,23+;;/m1../s1
InChIKey
BXGKAGLZHGYAMW-TZYFFPFWSA-N
Cross-matching ID
PubChem CID
92042922
CAS Number
1639208-54-0
TTD ID
D0JJ7S
VARIDT ID
DR01128
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE 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 Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Tardive dyskinesia
ICD Disease Classification 8A02.10
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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2018
2 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.