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KRAS inhibitor-12

CAT: 0931-T62751-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T62751-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2230874-00-5
Target
Ras, Kras, Others
Related Pathways
GPCR/G Protein, MAPK, Others
Bioactivity
KRAS inhibitor-12 (compound 6-1) is a potent inhibitor of KRAS G12C (IC50: 0.537 μM), exhibiting p-ERK inhibition in MIA PaCA-2 and A549 cells with IC50 values of 1.3 and 3.7 μM, respectively. KRAS inhibitor-12 has potential for study in pancreatic, colorectal, and lung cancers.
Smiles
FC=1C=2C(=C(SN2)N3CCN(C(C=C)=O)CC3)C=C(Cl)C1C4=C(Cl)C=CC(N)=N4
Molecular Formula
C19H16Cl2FN5OS
Molecular Weight
452.33
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

KRAS inhibitor-12
CAS Number2230874-00-5
PubChem CID135148916
IUPAC Name1-[4-[6-(6-amino-3-chloro-2-pyridinyl)-5-chloro-7-fluoro-2,1-benzothiazol-3-yl]piperazin-1-yl]prop-2-en-1-one
Molecular FormulaC19H16Cl2FN5OS
Molecular Weight452.3
XLogP4.2
Topological Polar Surface Area104
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count29
Formal Charge0
Complexity625
SMILES
C=CC(=O)N1CCN(CC1)C2=C3C=C(C(=C(C3=NS2)F)C4=C(C=CC(=N4)N)Cl)Cl
InChI
InChI=1S/C19H16Cl2FN5OS/c1-2-14(28)26-5-7-27(8-6-26)19-10-9-12(21)15(16(22)17(10)25-29-19)18-11(20)3-4-13(23)24-18/h2-4,9H,1,5-8H2,(H2,23,24)
InChIKey
MOIGORLHBXDEMI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of KRAS inhibitor-12
CAS: 2230874-00-5
CID: 135148916
Formula: C19H16Cl2FN5OS
MW: 452.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight452.3
XLogP34.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass451.0436649
Monoisotopic Mass451.0436649
Topological Polar Surface Area104 Ų
Heavy Atom Count29
Formal Charge0
Complexity625
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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Alternative Products

CatalogName
HY-146533KRAS inhibitor-12
MBS5805703KRAS G12D Inhibitor 12
MBS5819483Kras binder 12
C8497-10KRAS inhibitor-9
HY-162983KRAS inhibitor-36
HY-151288KRAS inhibitor-21
HY-164632KRAS inhibitor-32
HY-169312KRAS inhibitor-38
HY-135865KRAS inhibitor-7
HY-162974KRAS inhibitor-34

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