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VUBI1

CAT: 0804-HY-111671-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-111671-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
VUBI1 (SOS1 activator 1) is a benzimidazole derivative and SOS1 activator with a Kd of 44 nM. VUBI1 can significantly activate RAS-GTP and regulate the phosphorylation of ERK. VUBI1 also can serve as a target ligand for synthesizing PROTACs, such as PROTAC SOS1 degrader-1 , to induce SOS1 degradation. VUBI1 can be used in the study of cancer[1][2][3][4].
CAS Number
2245237-53-8
Product Name Alternative
SOS1 activator 1
UNSPSC
12352005
Target
Ligands for Target Protein for PROTAC; PERK; Ras; SOS1
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage; GPCR/G Protein; MAPK/ERK Pathway; PROTAC
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/sos1-activator-1.html
Concentration
10mM
Purity
98.01
Solubility
DMSO : 10 mg/mL (ultrasonic)
Smiles
CN1CCN(C2=C3C(N(CC4=CC(C)=C(F)C(C)=C4)C(N5CC6(CNC6)C5)=N3)=CC(Cl)=C2)CC1
Molecular Formula
C26H32ClFN6
Molecular Weight
483.02
References & Citations
[1]Timothy R Hodges, et al. Discovery and Structure-Based Optimization of Benzimidazole-Derived Activators of SOS1-Mediated Nucleotide Exchange on RAS. J Med Chem. 2018 Oct 11;61 (19) :8875-8894.|[2]Zhou C, et al. Discovery of the First-in-Class Agonist-Based SOS1 PROTACs Effective in Human Cancer Cells Harboring Various KRAS Mutations. J Med Chem. 2022 Mar 10;65 (5) :3923-3942.|[3]Stickler S, et al. Targeting KRAS in pancreatic cancer. Oncol Res. 2024 Apr 23;32 (5) :799-805.|[4]Hamilton G, et al. Targeting of SOS1: from SOS1 Activators to Proteolysis Targeting Chimeras. Curr Pharm Des. 2023;29 (22) :1741-1746.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, protect from light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

SOS1 activator 1
CAS Number2245237-53-8
PubChem CID134814234
IUPAC Name6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(4-methylpiperazin-1-yl)benzimidazole
Molecular FormulaC26H32ClFN6
Molecular Weight483.0
XLogP4.1
Topological Polar Surface Area39.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count34
Formal Charge0
Complexity710
SMILES
CC1=CC(=CC(=C1F)C)CN2C3=C(C(=CC(=C3)Cl)N4CCN(CC4)C)N=C2N5CC6(C5)CNC6
InChI
InChI=1S/C26H32ClFN6/c1-17-8-19(9-18(2)23(17)28)12-34-22-11-20(27)10-21(32-6-4-31(3)5-7-32)24(22)30-25(34)33-15-26(16-33)13-29-14-26/h8-11,29H,4-7,12-16H2,1-3H3
InChIKey
JWZAQUXBYYOGFA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of SOS1 activator 1
CAS: 2245237-53-8
CID: 134814234
Formula: C26H32ClFN6
MW: 483.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight483.0
XLogP34.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass482.2361009
Monoisotopic Mass482.2361009
Topological Polar Surface Area39.6 Ų
Heavy Atom Count34
Formal Charge0
Complexity710
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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