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KRAS inhibitor-14

CAT: 0804-HY-146544Size: 1 EachDry Ice: NoHazardous: No
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Description
KRAS inhibitor-14 (compound 3-22) is a potent KRAS G12C inhibitor with an IC50 of 0.249 µM. KRAS inhibitor-14 shows p-ERK inhibition activities with IC50s of 1.12, >33.3 µM in MIA PaCA-2, A549 cells, respectively. KRAS inhibitor-14 has the potential for the research of pancreatic, colorectal, and lung cancers[1].
CAS Number
2230873-78-4
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/kras-inhibitor-14.html
Solubility
10 mM in DMSO
Smiles
C=CC(N1CCN(CC1)C2=C3C=C(C(C4=CC(O)=CC(Cl)=C4Cl)=C(C3=NS2)F)Cl)=O
Molecular Formula
C20H15Cl3FN3O2S
Molecular Weight
486.77
References & Citations
[1]Brian alan, et al. KRAS g12c inhibitors and methods of using the same. WO2018119183 A2
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
K-Ras

Chemical Information

KRAS inhibitor-14
CAS Number2230873-78-4
PubChem CID135148879
IUPAC Name1-[4-[5-chloro-6-(2,3-dichloro-5-hydroxyphenyl)-7-fluoro-2,1-benzothiazol-3-yl]piperazin-1-yl]prop-2-en-1-one
Molecular FormulaC20H15Cl3FN3O2S
Molecular Weight486.8
XLogP5.9
Topological Polar Surface Area84.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count30
Formal Charge0
Complexity657
SMILES
C=CC(=O)N1CCN(CC1)C2=C3C=C(C(=C(C3=NS2)F)C4=C(C(=CC(=C4)O)Cl)Cl)Cl
InChI
InChI=1S/C20H15Cl3FN3O2S/c1-2-15(29)26-3-5-27(6-4-26)20-12-9-13(21)16(18(24)19(12)25-30-20)11-7-10(28)8-14(22)17(11)23/h2,7-9,28H,1,3-6H2
InChIKey
ZCRFSHDFEGWLDB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of KRAS inhibitor-14
CAS: 2230873-78-4
CID: 135148879
Formula: C20H15Cl3FN3O2S
MW: 486.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight486.8
XLogP35.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass484.993459
Monoisotopic Mass484.993459
Topological Polar Surface Area84.9 Ų
Heavy Atom Count30
Formal Charge0
Complexity657
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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