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Deltarasin (trihydrochloride)

CAT: 0804-HY-W335254Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-W335254Size:1 Each
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Description
Deltarasin is an inhibitor of KRAS-PDEδ interaction with Kd of 38 nM for binding to purified PDEδ. Deltarasin can be used in the study of cancer.
CAS Number
1440898-82-7
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
Phosphodiesterase (PDE) ; Ras
Type
Reference compound
Related Pathways
GPCR/G Protein; MAPK/ERK Pathway; Metabolic Enzyme/Protease
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/deltarasin-trihydrochloride.html
Solubility
10 mM in DMSO
Smiles
C1(CN2C3=CC=CC=C3N=C2C4=CC=C(OC[C@@H](N5C6=CC=CC=C6N=C5C7=CC=CC=C7)C8CCNCC8)C=C4)=CC=CC=C1.Cl.Cl.Cl
Molecular Formula
C40H40Cl3N5O
Molecular Weight
713.14
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501
References & Citations
[1]Zimmermann G, et al. Small molecule inhibition of the KRAS-PDEδ interaction impairs oncogenic KRAS signalling. Nature. 2013 May 30;497 (7451) :638-42.|[2]Agalioti T, et al. Mutant KRAS promotes malignant pleural effusion formation. Nat Commun. 2017 May 16;8:15205. doi: 10.1038/ncomms15205.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Deltarasin trihydrochloride
CAS Number1440898-82-7
PubChem CID91826089
IUPAC Name1-benzyl-2-[4-[(2S)-2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole;trihydrochloride
Molecular FormulaC40H40Cl3N5O
Molecular Weight713.1
Topological Polar Surface Area56.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Heavy Atom Count49
Formal Charge0
Complexity923
SMILES
C1CNCCC1[C@@H](COC2=CC=C(C=C2)C3=NC4=CC=CC=C4N3CC5=CC=CC=C5)N6C7=CC=CC=C7N=C6C8=CC=CC=C8.Cl.Cl.Cl
InChI
InChI=1S/C40H37N5O.3ClH/c1-3-11-29(12-4-1)27-44-36-17-9-7-15-34(36)42-39(44)32-19-21-33(22-20-32)46-28-38(30-23-25-41-26-24-30)45-37-18-10-8-16-35(37)43-40(45)31-13-5-2-6-14-31;;;/h1-22,30,38,41H,23-28H2;3*1H/t38-;;;/m1.../s1
InChIKey
NCIOVAYUMQEQEU-VKZSUDIWSA-N
Chemical Structure
2D Structure
2D structure of Deltarasin trihydrochloride
CAS: 1440898-82-7
CID: 91826089
Formula: C40H40Cl3N5O
MW: 713.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight713.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Exact Mass711.229844
Monoisotopic Mass711.229844
Topological Polar Surface Area56.9 Ų
Heavy Atom Count49
Formal Charge0
Complexity923
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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