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(S) -JDQ-443

CAT: 0804-HY-139612A-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-139612A-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
(S) -JDQ-443 is an isomer of JDQ-443. JDQ-443 is an orally active, potent, selective, and covalent KRAS G12C inhibitor (extracted from patent WO2021120890A1). JDQ-443 shows antitumor activity[1][2].
CAS Number
2653994-10-4
Product Name Alternative
(S) -NVP-JDQ443
UNSPSC
12352005
Target
PERK; Ras
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage; GPCR/G Protein; MAPK/ERK Pathway
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/s-jdq-443.html
Concentration
10mM
Purity
99.32
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(C=C)N1CC2(C1)CC(N3N=C(C4=CC=C5C(C=NN5C)=C4)[C@@]([C@@]6=C(Cl)C(C)=CC7=C6C=NN7)=C3C)C2
Molecular Formula
C29H28ClN7OS
Molecular Weight
558.10
References & Citations
[1]LIU BO, et al. PYRAZOLYL DERIVATIVES USEFUL AS ANTI-CANCER AGENTS. Patent WO2021120890A1.|[2]Weiss A, Lorthiois E, Barys L, et al. Discovery, Preclinical Characterization, and Early Clinical Activity of JDQ443, a Structurally Novel, Potent and Selective, Covalent Oral Inhibitor of KRASG12C. Cancer Discov. 2022; candisc.0158.2022.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Opnurasib

Opnurasib is a small molecule drug. The usage of the INN stem '-rasib' in the name indicates that Opnurasib is a Ras protein inhibitor. Opnurasib is under investigation in clinical trial NCT05132075 (Study of JDQ443 in Comparison With Docetaxel in Participants With Locally Advanced or Metastatic KRAS G12C Mutant Non-small Cell Lung Cancer). Opnurasib has a monoisotopic molecular weight of 525.2 Da.

CAS Number2653994-10-4
PubChem CID156501355
IUPAC Name1-[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
Molecular FormulaC29H28ClN7O
Molecular Weight526.0
XLogP4.6
Topological Polar Surface Area84.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count38
Formal Charge0
Complexity936
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
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)
InChIKey
AZUYLZMQTIKGSC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Opnurasib
CAS: 2653994-10-4
CID: 156501355
Formula: C29H28ClN7O
MW: 526.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight526.0
XLogP34.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass525.2043862
Monoisotopic Mass525.2043862
Topological Polar Surface Area84.6 Ų
Heavy Atom Count38
Formal Charge0
Complexity936
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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