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KRAS inhibitor-13

CAT: 0013-GTR19185498-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19185498-01Size:25 mg
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Description
KRAS inhibitor-13 is a potent and selective KRAS G12C inhibitor with an IC50 of 0.883 μM. It demonstrates downstream p-ERK inhibition in cellular models such as MIA PaCa-2 cells, supporting its research utility in pancreatic, colorectal, and non-small cell lung cancer studies.
CAS Number
2230873-96-6
Field of Research
Pharmacology & Drug Discovery, Signal Transduction
Smiles
C (C=C) (=O) N1[C@@]2 ([C@@] (N (C2) C3=C4C (=NS3) C (F) =C (C (Cl) =C4) C=5C6=C (C=C (O) C5) C=CC=C6) (CC1) [H]) [H]
Molecular Formula
C25H19ClFN3O2S
Molecular Weight
479.95
Storage Conditions
-20°C
Notes
For research use only.

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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T63164-01KRAS inhibitor-13
HY-143607KRAS G12D inhibitor 13
T11767-01KRAS G12C inhibitor 13
MBS3603444KRAS-G12C inhibitor 13
A19041-100KRAS G12C inhibitor 13 100mg
A19041-10KRAS G12C inhibitor 13 10mg
A19041-5KRAS G12C inhibitor 13 5mg
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A19041-50KRAS G12C inhibitor 13 50mg
A19041-25KRAS G12C inhibitor 13 25mg

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