opnurasib   Click here for help

GtoPdb Ligand ID: 11715

Synonyms: compound 5 [PMID: 35404998] | example 1a [WO2021120890A1] | JDQ 443 | JDQ-443 | JDQ443 | Nvp-jdq443
Compound class: Synthetic organic
Comment: Opnurasib (JDQ443) is a clinical stage, covalent KRASG12C inhibitor that is being developed by Novartis for anti-tumour potential. We obtained this structure from a list compiled by DrugHunter of first time disclosures made at the 2021 XXVI EFMC International Symposium on Medicinal Chemistry (EFMC-ISMC). This chemical structure was submitted to PubChem by SureChEMBL in August 2021, and is likely to have originated from a patent extraction. The compound's discovery was published in June 2022 [3]. JDQ443 binds to GDP-bound KRASG12C and traps it in an inactive conformation [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 84.63
Molecular weight 525.2
XLogP 5.92
No. Lipinski's rules broken 1
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Canonical SMILES C=CC(=O)N1CC2(C1)CC(C2)n1nc(c(c1C)c1c(Cl)c(C)cc2c1cn[nH]2)c1ccc2c(c1)cnn2C
Isomeric SMILES Cn1ncc2c1ccc(c2)c1nn(C2CC3(C2)CN(C3)C(=O)C=C)c(C)c1c1c(Cl)c(C)cc2c1cn[nH]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)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
compound 5 [PMID: 35404998] | example 1a [WO2021120890A1] | JDQ 443 | JDQ-443 | JDQ443 | Nvp-jdq443
Database Links Click here for help
CAS Registry No. 2653994-08-0 (source: PubChem)
GtoPdb PubChem SID 458923750
PubChem CID 156501355
Search Google for chemical match using the InChIKey AZUYLZMQTIKGSC-UHFFFAOYSA-N
Search Google for chemicals with the same backbone AZUYLZMQTIKGSC
UniChem Compound Search for chemical match using the InChIKey AZUYLZMQTIKGSC-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey AZUYLZMQTIKGSC-UHFFFAOYSA-N