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KRAS inhibitor-13

CAT: 0804-HY-146543Size: 1 EachDry Ice: NoHazardous: No
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Description
KRAS inhibitor-13 (compound 5-6) is a potent KRAS G12C inhibitor with an IC50 of 0.883 µM. KRAS inhibitor-13 shows p-ERK inhibition activities with IC50s of 5.9, >100 µM in MIA PaCA-2, A549 cells, respectively. KRAS inhibitor-13 has the potential for the research of pancreatic, colorectal, and lung cancers[1].
CAS Number
2230873-96-6
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-13.html
Solubility
10 mM in DMSO
Smiles
C=CC(N1[C@]2([H])[C@@](CC1)([H])N(C3=C4C(C(F)=C(C5=CC(O)=CC6=C5C=CC=C6)C(Cl)=C4)=NS3)C2)=O
Molecular Formula
C25H19ClFN3O2S
Molecular Weight
479.95
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-13
CAS Number2230873-96-6
PubChem CID135148687
IUPAC Name1-[(1S,5S)-6-[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
Molecular FormulaC25H19ClFN3O2S
Molecular Weight480.0
XLogP6.2
Topological Polar Surface Area84.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count33
Formal Charge0
Complexity791
SMILES
C=CC(=O)N1CC[C@H]2[C@@H]1CN2C3=C4C=C(C(=C(C4=NS3)F)C5=CC(=CC6=CC=CC=C65)O)Cl
InChI
InChI=1S/C25H19ClFN3O2S/c1-2-21(32)29-8-7-19-20(29)12-30(19)25-17-11-18(26)22(23(27)24(17)28-33-25)16-10-14(31)9-13-5-3-4-6-15(13)16/h2-6,9-11,19-20,31H,1,7-8,12H2/t19-,20-/m0/s1
InChIKey
URKYROWBWZUPML-PMACEKPBSA-N
Chemical Structure
2D Structure
2D structure of KRAS inhibitor-13
CAS: 2230873-96-6
CID: 135148687
Formula: C25H19ClFN3O2S
MW: 480.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight480.0
XLogP36.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass479.0870539
Monoisotopic Mass479.0870539
Topological Polar Surface Area84.9 Ų
Heavy Atom Count33
Formal Charge0
Complexity791
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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Alternative Products

CatalogName
T63164-01KRAS inhibitor-13
T11767-01KRAS G12C inhibitor 13
MBS3603444KRAS-G12C inhibitor 13
GTR19184529-01KRAS G12D inhibitor 13
A19041-100KRAS G12C inhibitor 13 100mg
A19041-10KRAS G12C inhibitor 13 10mg
A19041-5KRAS G12C inhibitor 13 5mg
A19041-1KRAS G12C inhibitor 13 1mg
A19041-50KRAS G12C inhibitor 13 50mg
A19041-25KRAS G12C inhibitor 13 25mg

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