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WO2008035960A3 - Method for the preparation of a co-crystal - Google Patents

Method for the preparation of a co-crystal Download PDF

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Publication number
WO2008035960A3
WO2008035960A3 PCT/NL2007/000226 NL2007000226W WO2008035960A3 WO 2008035960 A3 WO2008035960 A3 WO 2008035960A3 NL 2007000226 W NL2007000226 W NL 2007000226W WO 2008035960 A3 WO2008035960 A3 WO 2008035960A3
Authority
WO
WIPO (PCT)
Prior art keywords
moiety
molecular model
api
hydrogen
providing
Prior art date
Legal status (The legal status is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the status listed.)
Ceased
Application number
PCT/NL2007/000226
Other languages
French (fr)
Other versions
WO2008035960A2 (en
Inventor
Benjamin Mckay
Erik-Jan Ras
Jaroslaw Marek Mazurek
Peter Cains
Current Assignee (The listed assignees may be inaccurate. Google has not performed a legal analysis and makes no representation or warranty as to the accuracy of the list.)
Avantium International BV
Original Assignee
Avantium International BV
Priority date (The priority date is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the date listed.)
Filing date
Publication date
Application filed by Avantium International BV filed Critical Avantium International BV
Publication of WO2008035960A2 publication Critical patent/WO2008035960A2/en
Publication of WO2008035960A3 publication Critical patent/WO2008035960A3/en
Anticipated expiration legal-status Critical
Ceased legal-status Critical Current

Links

Classifications

    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
    • G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
    • G16C20/30—Prediction of properties of chemical compounds, compositions or mixtures
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
    • G16C10/00—Computational theoretical chemistry, i.e. ICT specially adapted for theoretical aspects of quantum chemistry, molecular mechanics, molecular dynamics or the like

Landscapes

  • Chemical & Material Sciences (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Engineering & Computer Science (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Computing Systems (AREA)
  • Theoretical Computer Science (AREA)
  • Pharmaceuticals Containing Other Organic And Inorganic Compounds (AREA)
  • Steroid Compounds (AREA)

Abstract

Method for the preparation of a co-crystal from an Active Pharmaceutical Ingredient (API) and a co-moiety by providing a molecular model representing at least a part of the physical and chemical properties of the API; providing a molecular model for each of a set of known co-moieties representing at least a part of the physical and chemical properties of each respective co-moiety; for each co-moiety in the set of step (b), determining whether at least one hydrogen-bond between the ACI molecule and the co-moiety is possible by comparing the molecular model of the ACI molecule as provided in step (a) and the molecular model of the co-moiety as provided in step (b); and excluding any co-moiety not capable of hydrogen-bonding with the ACI molecule, thereby obtaining a set of hydrogen-bonding co-moieties, selecting a suitable solvent and performing a set of experiments providing co-crystals of the API.
PCT/NL2007/000226 2006-09-21 2007-09-13 Method for the preparation of a co-crystal Ceased WO2008035960A2 (en)

Applications Claiming Priority (2)

Application Number Priority Date Filing Date Title
US84609806P 2006-09-21 2006-09-21
US60/846,098 2006-09-21

Publications (2)

Publication Number Publication Date
WO2008035960A2 WO2008035960A2 (en) 2008-03-27
WO2008035960A3 true WO2008035960A3 (en) 2008-10-30

Family

ID=39200987

Family Applications (1)

Application Number Title Priority Date Filing Date
PCT/NL2007/000226 Ceased WO2008035960A2 (en) 2006-09-21 2007-09-13 Method for the preparation of a co-crystal

Country Status (1)

Country Link
WO (1) WO2008035960A2 (en)

Families Citing this family (2)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
CN110222440B (en) * 2019-06-12 2023-08-11 广东药科大学 Solvent optimization prediction method for drug crystal production
CN114649063B (en) * 2020-12-18 2025-05-27 中国科学院上海高等研究院 Method, system and device for calculating bond length and bond angle of hydrogen bond at different frequencies

Citations (1)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US20030224006A1 (en) * 2002-03-01 2003-12-04 Zaworotko Michael J. Multiple-component solid phases containing at least one active pharmaceutical ingredient

Patent Citations (1)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US20030224006A1 (en) * 2002-03-01 2003-12-04 Zaworotko Michael J. Multiple-component solid phases containing at least one active pharmaceutical ingredient

Non-Patent Citations (5)

* Cited by examiner, † Cited by third party
Title
ALLEN FRANK H ET AL: "Applications of the Cambridge Structural Database in organic chemistry and crystal chemistry.", ACTA CRYSTALLOGRAPHICA. SECTION B, STRUCTURAL SCIENCE JUN 2002, vol. 58, no. Pt 3 Pt 1, June 2002 (2002-06-01), pages 407 - 422, XP002492054, ISSN: 0108-7681 *
KARAMERTZANIS PANAGIOTIS G ET AL: "Ab initio crystal structure prediction-I. Rigid molecules", JOURNAL OF COMPUTATIONAL CHEMISTRY, JOHN WILEY AND SONS, CHICHESTER, GB, vol. 26, no. 3, 1 February 2005 (2005-02-01), pages 304 - 324, XP002428235, ISSN: 0192-8651 *
MORISSETTE SHERRY L ET AL: "HIGH-THROUGHPUT CRYSTALLIZATION: POLYMORPHS, SALTS, CO-CRYSTALS AND SOLCATES OF PHARMACEUTICAL SOLIDS", ADVANCED DRUG DELIVERY REVIEWS, AMSTERDAM, NL, vol. 56, no. 3, 1 January 2004 (2004-01-01), pages 275 - 300, XP009072233, ISSN: 0169-409X *
SHAN N ET AL: "Co-crystal structures of 4,7-phenanthroline and carboxylic acids: synthon competition and prediction", TETRAHEDRON LETTERS, ELSEVIER, AMSTERDAM, vol. 43, no. 48, 25 November 2002 (2002-11-25), pages 8721 - 8725, XP004390470, ISSN: 0040-4039 *
VISHWESHWAR P ET AL: "Pharmaceutical co-crystals", JOURNAL OF PHARMACEUTICAL SCIENCES, vol. 95, no. 3, March 2006 (2006-03-01), pages 499 - 516, XP002443334 *

Also Published As

Publication number Publication date
WO2008035960A2 (en) 2008-03-27

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