VV116   Click here for help

GtoPdb Ligand ID: 11993

Synonyms: deuremidevir | JT001 | Mindavi® | VV-116 | X6 hydrobromide [PMID: 34584244]
Approved drug
VV116 is an approved drug (China NMPA (2023))
Compound class: Synthetic organic
Comment: VV116 is an orally available, deuterated remdesivir analogue [4-5]. It is a tri-isobutyrate ester prodrug (formulated as the hydrobromide salt) that is converted to an active nucleoside triphosphate (116-NTP) that acts as a viral RNA-dependent RNA polymerase (RdRP) inhibitor. VV116 was developed for antiviral activity against SARS-CoV-2. We drew the chemical structure as represented in Xie et al. (2021) [4].
2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the CDK toolkit. All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 11
Hydrogen bond donors 1
Rotatable bonds 11
Topological polar surface area 168.13
Molecular weight 501.22
XLogP 1.38
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

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Canonical SMILES N#C[C@]1(O[C@@H]([C@H]([C@H]1OC(=O)C(C)C)OC(=O)C(C)C)COC(=O)C(C)C)c1cc(c2n1ncnc2N)[2H]
Isomeric SMILES c1([2H])c2n(ncnc2N)c(c1)[C@@]1(O[C@H](COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C)C#N
InChI InChI=1S/C24H31N5O7/c1-12(2)21(30)33-9-16-18(34-22(31)13(3)4)19(35-23(32)14(5)6)24(10-25,36-16)17-8-7-15-20(26)27-11-28-29(15)17/h7-8,11-14,16,18-19H,9H2,1-6H3,(H2,26,27,28)/t16-,18-,19-,24+/m1/s1/i7D
InChI Key RVSSLHFYCSUAHY-QXMJNOOVSA-N
No information available.
Summary of Clinical Use Click here for help
VV116/JT001 was progressed to clinical evaluation as an early treatment for COVID-19. A phase I clinical trial of VV116 in China has been completed [3], and more advanced trials will evaluate its efficacy and safety compared to the RdRp inhibitor favipiravir and the 3CLpro inhibitor nirmatrelvir (contained in Paxlovid®). The Chinese NMPA approved VV116 (deuremidevir hydrobromide; Mindavi®) in January 2023.
Clinical Trials
Clinical Trial ID Title Type Source Comment References
NCT05279235 Efficacy and Safety of JT001 (VV116) Compared With Favipiravir Phase 3 Interventional Shanghai Vinnerna Biosciences Co., Ltd.
NCT05242042 JT001 (VV116) for the Early Treatment of COVID-19 Phase 2/Phase 3 Interventional Shanghai JunTop Biosciences Co., LTD
NCT05341609 Efficacy and Safety of JT001 (VV116) Compared With Paxlovid Phase 3 Interventional Vigonvita Life Sciences 1
NCT05582629 JT001 (VV116) for the Treatment of COVID-19 Phase 3 Interventional Shanghai Vinnerna Biosciences Co., Ltd. 2