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Pan-KRAS-IN-2

CAT: 0804-HY-156529-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-156529-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Pan-KRAS-IN-2 (Compound 6) is a pan-inhibitor with IC50s ≤ 10 nM for KRAS WT and mutants (G12D, G12C, G12V, G12S, G12A and Q61H) ; and an IC50 > 10 μM for KRAS G13D. pan-KRAS-IN-2 can be used to study various KRAS-mediated cancers, such as pancreatic cancer and colorectal cancer[1].
CAS Number
2882825-14-9
UNSPSC
12352005
Target
Ras
Type
Reference compound
Related Pathways
GPCR/G Protein; MAPK/ERK Pathway
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/pan-kras-in-2.html
Purity
98.01
Solubility
DMSO : 125 mg/mL (ultrasonic)
Smiles
CC1=C(C2=CC(O)=CC3=C2C(C#C)=C(F)C=C3)C=CC4=C1N=C(N=C4N5CCCOCC5)OC[C@@]67N(CCC7)C[C@@H](C6)F
Molecular Formula
C34H34F2N4O3
Molecular Weight
584.66
References & Citations
[1]Jones C, et al. Quinazoline derivatives useful as Ras inhibitors and their preparation. World Intellectual Property Organization, WO2022258974 A1. 2022-12-15.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
K-Ras

Chemical Information

pan-KRAS-IN-2
CAS Number2882825-14-9
PubChem CID166162638
IUPAC Name5-ethynyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]naphthalen-2-ol
Molecular FormulaC34H34F2N4O3
Molecular Weight584.7
XLogP6.5
Topological Polar Surface Area71
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count43
Formal Charge0
Complexity1030
SMILES
CC1=C(C=CC2=C1N=C(N=C2N3CCCOCC3)OC[C@@]45CCCN4C[C@@H](C5)F)C6=C7C(=CC(=C6)O)C=CC(=C7C#C)F
InChI
InChI=1S/C34H34F2N4O3/c1-3-25-29(36)9-6-22-16-24(41)17-28(30(22)25)26-7-8-27-31(21(26)2)37-33(38-32(27)39-11-5-14-42-15-13-39)43-20-34-10-4-12-40(34)19-23(35)18-34/h1,6-9,16-17,23,41H,4-5,10-15,18-20H2,2H3/t23-,34+/m1/s1
InChIKey
HYCYHHMWGDUNSM-NHOCJEJCSA-N
Chemical Structure
2D Structure
2D structure of pan-KRAS-IN-2
CAS: 2882825-14-9
CID: 166162638
Formula: C34H34F2N4O3
MW: 584.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight584.7
XLogP36.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass584.25989728
Monoisotopic Mass584.25989728
Topological Polar Surface Area71 Ų
Heavy Atom Count43
Formal Charge0
Complexity1030
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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