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K-Ras-IN-1 - 10mM in DMSO, high purity , CAS No.84783-01-7
Basic Description
Synonyms
MDK-3017Methanethione,(2-hydroxyphenyl)-1-pyrrolidinyl-
Specifications & Purity
10mM in DMSO
Biochemical and Physiological Mechanisms
K-Ras-IN-1 (MDK-3017) inhibits K-Ras by binding to K-Ras in a hydrophobic pocket that is occupied by Tyr-71 in the apo-Ras crystal structure.
Storage Temp
Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
Information
K-Ras-IN-1 K-Ras-IN-1 (MDK-3017) inhibits K-Ras by binding to K-Ras in a hydrophobic pocket that is occupied by Tyr-71 in the apo-Ras crystal structure.
Targets
K-ras
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Phenols
Subclass
1-hydroxy-4-unsubstituted benzenoids
Intermediate Tree Nodes
Not available
Direct Parent
1-hydroxy-4-unsubstituted benzenoids
Alternative Parents
1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Thioamides Pyrrolidines Thiocarboxylic acid amides Azacyclic compounds Thiocarbonyl compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Pyrrolidine - Thioamide - Azacycle - Organoheterocyclic compound - Thiocarboxylic acid amide - Organic nitrogen compound - Thiocarbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Product Properties
ALogP
2.886
HBD Count
1
Rotatable Bond
2
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
(2-hydroxyphenyl)-pyrrolidin-1-ylmethanethione
INCHI
InChI=1S/C11H13NOS/c13-10-6-2-1-5-9(10)11(14)12-7-3-4-8-12/h1-2,5-6,13H,3-4,7-8H2
InChIKey
QIKLOVZAPGSYNO-UHFFFAOYSA-N
Smiles
C1CCN(C1)C(=S)C2=CC=CC=C2O
Isomeric SMILES
C1CCN(C1)C(=S)C2=CC=CC=C2O
Molecular Weight
207.29
Reaxy-Rn
4182494
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4182494&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
DMSO(mg / mL) Max Solubility
41
DMSO(mM) Max Solubility
197.790534999276
Water(mg / mL) Max Solubility
＜1
Molecular Weight
207.290 g/mol
XLogP3
2.100
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
1
Exact Mass
207.072 Da
Monoisotopic Mass
207.072 Da
Topological Polar Surface Area
55.600 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
213.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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