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RasGRP3 ligand 1

CAT: 0804-HY-123977Size: 1 EachDry Ice: NoHazardous: No
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Description
RasGRP3 ligand 1 (compound 96) is a RasGRP3 ligand with a Ki of 1.75 nM. RasGRP3 ligand 1 can induce Ras activation and can be used for cancer research[1].
CAS Number
2229068-13-5
UNSPSC
12352005
Hazard Statement
H302-H315-H319
Target
Ras
Type
Reference compound
Related Pathways
GPCR/G Protein; MAPK/ERK Pathway
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/rasgrp3-ligand-1.html
Solubility
10 mM in DMSO
Smiles
CN1C2=CC=CC=C2C(/C=C3CC(CO)(OC\3=O)COC(C(C)(C)C)=O)=C1
Molecular Formula
C21H25NO5
Molecular Weight
371.43
Precautions
P264-P270-P280-P302+P352-P330-P362+P364-P501
References & Citations
[1]Ann J, et al. α-Arylidene Diacylglycerol-Lactones (DAG-Lactones) as Selective Ras Guanine-Releasing Protein 3 (RasGRP3) Ligands. J Med Chem. 2018 Jul 26;61 (14) :6261-6276.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

RasGRP3 ligand 96
CAS Number2229068-13-5
PubChem CID134817176
IUPAC Name[(4E)-2-(hydroxymethyl)-4-[(1-methylindol-3-yl)methylidene]-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate
Molecular FormulaC21H25NO5
Molecular Weight371.4
XLogP2.8
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count27
Formal Charge0
Complexity623
SMILES
CC(C)(C)C(=O)OCC1(C/C(=C\C2=CN(C3=CC=CC=C32)C)/C(=O)O1)CO
InChI
InChI=1S/C21H25NO5/c1-20(2,3)19(25)26-13-21(12-23)10-14(18(24)27-21)9-15-11-22(4)17-8-6-5-7-16(15)17/h5-9,11,23H,10,12-13H2,1-4H3/b14-9+
InChIKey
NMSQMKXWQOPPRS-NTEUORMPSA-N
Chemical Structure
2D Structure
2D structure of RasGRP3 ligand 96
CAS: 2229068-13-5
CID: 134817176
Formula: C21H25NO5
MW: 371.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight371.4
XLogP32.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass371.17327290
Monoisotopic Mass371.17327290
Topological Polar Surface Area77.8 Ų
Heavy Atom Count27
Formal Charge0
Complexity623
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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