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Metabolism
VER-49009 - 10mM in DMSO, high purity , CAS No.940289-57-6
VER-49009 - 10mM in DMSO, high purity , CAS No.940289-57-6
Basic Description
Synonyms
VER-49009 | 558640-51-0 | 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)-1H-PYRAZOLE-3-CARBOXAMIDE | 940289-57-6 | 3-(5-chloro-2,4-dihydroxyphenyl)-n-ethyl-4-(4-methoxyphenyl)-1h-pyrazole-5-carboxamide | CCT0129397 | CHEMBL365617 | CHEBI:47273 | N-Ethyl-3-(
Specifications & Purity
10mM in DMSO
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
VER-49009 is a pyrazole compound that inhibits Hsp90, an abundant heat shock protein with roles in protein folding, cell signaling, and cancer. VER-49009 is a pyrazole compound that has been shown to inhibit Hsp90 with an IC|50|value of 47 nM, and has been documented to have a cellular antiproliferative GI|50|value of 685 nM when tested against a human cancer cell line panel. Consistent with inhibition of Hsp90, VER-49009 may induce the expression of HSP 27 and HSP 72 while reducing the client proteins C-RAF, B-RAF, survivin, and PRMT5, causing cell cycle arrest and apoptosis.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Pyrazoles
Intermediate Tree Nodes
Not available
Direct Parent
Phenylpyrazoles
Alternative Parents
2-heteroaryl carboxamides Anisoles Methoxybenzenes O-chlorophenols P-chlorophenols Phenoxy compounds Pyrazole-5-carboxamides Resorcinols 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Chlorobenzenes Aryl chlorides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organic oxides Hydrocarbon derivatives Organochlorides Organonitrogen compounds Organopnictogen compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Phenylpyrazole - 2-heteroaryl carboxamide - 2-chlorophenol - Phenoxy compound - 2-halophenol - Anisole - 4-chlorophenol - Phenol ether - Pyrazole-5-carboxamide - Resorcinol - 4-halophenol - Methoxybenzene - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Chlorobenzene - Halobenzene - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Benzenoid - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Ether - Carboxylic acid derivative - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organochloride - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
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.
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
3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
INCHI
InChI=1S/C19H18ClN3O4/c1-3-21-19(26)18-16(10-4-6-11(27-2)7-5-10)17(22-23-18)12-8-13(20)15(25)9-14(12)24/h4-9,24-25H,3H2,1-2H3,(H,21,26)(H,22,23)
InChIKey
HUNAOTXNHVALTN-UHFFFAOYSA-N
Smiles
CCNC(=O)C1=C(C(=NN1)C2=CC(=C(C=C2O)O)Cl)C3=CC=C(C=C3)OC
Isomeric SMILES
CCNC(=O)C1=C(C(=NN1)C2=CC(=C(C=C2O)O)Cl)C3=CC=C(C=C3)OC
Alternate CAS
558640-51-0
PubChem CID
4369536
Molecular Weight
387.8
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Refractive Index
n20D1.64 (Predicted)
Boil Point(°C)
~620.2° C at 760 mmHg (Predicted)
Melt Point(°C)
289.19° C (Predicted)
Molecular Weight
387.800 g/mol
XLogP3
3.400
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
5
Exact Mass
387.099 Da
Monoisotopic Mass
387.099 Da
Topological Polar Surface Area
107.000 Ų
Heavy Atom Count
27
Formal Charge
0
Complexity
503.000
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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