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SS-3091

CAT: 1568-C18345-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1568-C18345-02Size:25 mg
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CAS Number
2756257-56-2
SKU
C18345-5mg
Target
Ras
Applications
Apoptosis
Smiles
O=C (C1=CC=CC (C (F) (F) F) =C1) NC2=CC=C (C) C (C3=CC4=C (C (C) =C3) N=C (NC5=CC=C6C (C (CN (CC6) C) C) =C5) N=C4) =C2
Molecular Formula
C36H34F3N5O
Additionnal Information
SS-3091 is a pan-KRas inhibitor that targets the interaction interfaces of KRas. By destabilizing the ARaf/KRas complex, it modulates downstream signaling pathways. This compound exhibits activity against KRas G12D, G12C, G12V, and G12S mutants in multiple cancer cell lines.

Chemical Information

N-[3-[2-[(3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-8-methylquinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CAS Number2756257-56-2
PubChem CID178421008
IUPAC NameN-[3-[2-[(3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-8-methylquinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
Molecular FormulaC36H34F3N5O
Molecular Weight609.7
XLogP8.2
Topological Polar Surface Area70.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count45
Formal Charge0
Complexity996
SMILES
CC1CN(CCC2=C1C=C(C=C2)NC3=NC=C4C=C(C=C(C4=N3)C)C5=C(C=CC(=C5)NC(=O)C6=CC(=CC=C6)C(F)(F)F)C)C
InChI
InChI=1S/C36H34F3N5O/c1-21-8-10-29(41-34(45)25-6-5-7-28(16-25)36(37,38)39)17-31(21)26-14-22(2)33-27(15-26)19-40-35(43-33)42-30-11-9-24-12-13-44(4)20-23(3)32(24)18-30/h5-11,14-19,23H,12-13,20H2,1-4H3,(H,41,45)(H,40,42,43)
InChIKey
IFFNKLNLKZXFFI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-[3-[2-[(3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-8-methylquinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CAS: 2756257-56-2
CID: 178421008
Formula: C36H34F3N5O
MW: 609.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight609.7
XLogP38.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass609.27154521
Monoisotopic Mass609.27154521
Topological Polar Surface Area70.2 Ų
Heavy Atom Count45
Formal Charge0
Complexity996
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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