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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Physico-chemical Properties
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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
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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
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (China NMPA (2023))
Synonyms Click here for help
deuremidevir | JT001 | Mindavi® | VV-116 | X6 hydrobromide [PMID: 34584244]
Database Links Click here for help
GtoPdb PubChem SID 464244134
PubChem CID 163358784
Search Google for chemical match using the InChIKey RVSSLHFYCSUAHY-QXMJNOOVSA-N
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UniChem Connectivity Search for chemical match using the InChIKey RVSSLHFYCSUAHY-QXMJNOOVSA-N