Computer-Assisted Planning of Hydroxychloroquine’s Syntheses Commencing from Inexpensive Substrates and Bypassing Patented Routes.

Sara Szymkuć; Ewa P. Gajewska; Karol Molga; Agnieszka Wołos; Rafał Roszak; Wiktor Beker; Martyna Moskal; Piotr Dittwald; Bartosz Grzybowski

doi:10.26434/chemrxiv.12026439.v1

Organic Chemistry

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Computer-Assisted Planning of Hydroxychloroquine’s Syntheses Commencing from Inexpensive Substrates and Bypassing Patented Routes.

25 March 2020, Version 1

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Abstract

A computer program for retrosynthetic planning helps develop multiple "synthetic contingency" plans for hydroxychloroquine, a promising but yet unproven medication against COVID-19. These plans are designed to navigate, as much as possible, around known and patented routes and to commence from inexpensive and diverse starting materials, such as to ensure supply in case of anticipated market shortages of the commonly used substrates.

Content

Supplementary materials

ChemRXIV HCQ COVID March24 Suppl March24

Supplementary weblinks

https://doi.org/10.1016/j.chempr.2018.12.004

https://doi.org/10.1016/j.chempr.2018.02.002

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Mar 25, 2020 Version 1

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The content is available under CC BY 4.0 CreativeCommons.org

DOI

10.26434/chemrxiv.12026439.v1

Funding

69461-CH-DRP #W911NF1610384

IBS-R020-D1

#2014/12/W/ST5/00592

Author’s competing interest statement

The authors declare no financial interest in this work. While Chematica was originally developed and owned by B.A.G.’s Grzybowski Scientific Inventions, LLC, neither he nor the co-authors currently hold any stock in this company, which is now property of Merck KGaA, Darmstadt, Germany. Most of the authors have, until recently, collaborated with Merck KGaA, Darmstadt, on Chematica’s development within the DARPA “Make-It” award. All queries about access options to Chematica (now rebranded as SynthiaTM), including academic collaborations, should be directed to Dr. Sarah Trice at [email protected].