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Jdq-443

PubChem CID
156501355
Structure
Jdq-443_small.png
Jdq-443_3D_Structure.png
Molecular Formula
Synonyms
  • Opnurasib
  • JDQ-443
  • JDQ443
  • 2653994-08-0
  • NVP-JDQ443
Molecular Weight
526.0 g/mol
Computed by PubChem 2.1 (PubChem release 2021.08.13)
Dates
  • Create:
    2021-08-21
  • Modify:
    2025-01-04
Description
Opnurasib is an inhibitor of the oncogenic KRAS substitution mutation, G12C, with potential antineoplastic activity. Upon administration, opnurasib selectively targets the KRAS G12C mutant and inhibits KRAS G12C mutant-dependent signaling. KRAS, a member of the RAS family of oncogenes, serves an important role in cell signaling, division and differentiation. Mutations of KRAS may induce constitutive signal transduction leading to tumor cell growth, proliferation, invasion, and metastasis.
OPNURASIB is a small molecule drug with a maximum clinical trial phase of III (across all indications) and has 3 investigational indications.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Jdq-443.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.08.13)

2.1.2 InChI

InChI=1S/C29H28ClN7O/c1-5-24(38)36-14-29(15-36)10-20(11-29)37-17(3)25(26-21-13-31-33-22(21)8-16(2)27(26)30)28(34-37)18-6-7-23-19(9-18)12-32-35(23)4/h5-9,12-13,20H,1,10-11,14-15H2,2-4H3,(H,31,33)
Computed by InChI 1.0.6 (PubChem release 2021.08.13)

2.1.3 InChIKey

AZUYLZMQTIKGSC-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.08.13)

2.1.4 SMILES

CC1=CC2=C(C=NN2)C(=C1Cl)C3=C(N(N=C3C4=CC5=C(C=C4)N(N=C5)C)C6CC7(C6)CN(C7)C(=O)C=C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C29H28ClN7O
Computed by PubChem 2.1 (PubChem release 2021.08.13)

2.3 Other Identifiers

2.3.1 CAS

2653994-08-0

2.3.2 UNII

2.3.3 ChEMBL ID

2.3.4 NCI Thesaurus Code

2.3.5 Wikipedia

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • 1-(6-(4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl)-2-azaspiro(3.3)heptan-2-yl)prop-2-en-1-one
  • JDQ443

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
526.0 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.08.13)
Property Name
XLogP3-AA
Property Value
4.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.08.13)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.08.13)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.08.13)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.08.13)
Property Name
Exact Mass
Property Value
525.2043862 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.08.13)
Property Name
Monoisotopic Mass
Property Value
525.2043862 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.08.13)
Property Name
Topological Polar Surface Area
Property Value
84.6 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.08.13)
Property Name
Heavy Atom Count
Property Value
38
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
936
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.08.13)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.08.13)

3.2 Chemical Classes

3.2.1 Drugs

3.2.1.1 Human Drugs
Paediatric drug

5 Chemical Vendors

6 Drug and Medication Information

6.1 Drug Indication

Treatment of lung cancer (small cell and non-small cell lung cancer )

6.2 Clinical Trials

6.2.1 ClinicalTrials.gov

6.2.2 EU Clinical Trials Register

6.3 EMA Drug Information

Type
Paediatric investigation
Therapeutic Area
Oncology
Drug Form
All pharmaceutical forms
Administration Route
All routes of administration
Decision Type
W: decision granting a waiver in all age groups for all conditions or indications
Decision Date
2022-12-02

7 Use and Manufacturing

7.1 Uses

7.1.1 Use Classification

Human Drugs -> EU pediatric investigation plans

8 Associated Disorders and Diseases

9 Literature

9.1 Consolidated References

9.2 NLM Curated PubMed Citations

10 Patents

10.1 Depositor-Supplied Patent Identifiers

10.2 WIPO PATENTSCOPE

11 Interactions and Pathways

11.1 Chemical-Target Interactions

12 Biological Test Results

12.1 BioAssay Results

13 Classification

13.1 MeSH Tree

13.2 NCI Thesaurus Tree

13.3 IUPHAR / BPS Guide to PHARMACOLOGY Target Classification

13.4 ChEMBL Target Tree

13.5 MolGenie Organic Chemistry Ontology

14 Information Sources

  1. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  2. ClinicalTrials.gov
    LICENSE
    The ClinicalTrials.gov data carry an international copyright outside the United States and its Territories or Possessions. Some ClinicalTrials.gov data may be subject to the copyright of third parties; you should consult these entities for any additional terms of use.
    https://clinicaltrials.gov/ct2/about-site/terms-conditions#Use
  3. Drug Gene Interaction database (DGIdb)
    LICENSE
    The data used in DGIdb is all open access and where possible made available as raw data dumps in the downloads section.
    http://www.dgidb.org/downloads
  4. IUPHAR/BPS Guide to PHARMACOLOGY
    LICENSE
    The Guide to PHARMACOLOGY database is licensed under the Open Data Commons Open Database License (ODbL) https://opendatacommons.org/licenses/odbl/. Its contents are licensed under a Creative Commons Attribution-ShareAlike 4.0 International License (http://creativecommons.org/licenses/by-sa/4.0/)
    https://www.guidetopharmacology.org/about.jsp#license
    Guide to Pharmacology Target Classification
    https://www.guidetopharmacology.org/targets.jsp
  5. Therapeutic Target Database (TTD)
  6. EU Clinical Trials Register
  7. European Medicines Agency (EMA)
    LICENSE
    Information on the European Medicines Agency's (EMA) website is subject to a disclaimer and copyright and limited reproduction notices.
    https://www.ema.europa.eu/en/about-us/legal-notice
    1-{6-[(4M)-4-(5-Chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-(1-methyl-1H-indazol-5-yl)-1H-pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl}prop-2-en-1-one (P/0493/2022)
    https://www.ema.europa.eu/en/medicines/human/paediatric-investigation-plans/emea-003278-pip01-22
  8. Open Targets
    LICENSE
    Datasets generated by the Open Targets Platform are freely available for download.
    https://platform-docs.opentargets.org/licence
  9. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
  10. NCI Thesaurus (NCIt)
    LICENSE
    Unless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.
    https://www.cancer.gov/policies/copyright-reuse
  11. Wikipedia
  12. PubChem
  13. Medical Subject Headings (MeSH)
    LICENSE
    Works produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.
    https://www.nlm.nih.gov/copyright.html
  14. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  15. PATENTSCOPE (WIPO)
CONTENTS