VER-49009 - ≥98% , CAS No.940289-57-6

CAS: 940289-57-6 Cat. No.: V339324 Peso molecular: 387.8 PubChem CID: 4369536

GRADE & PURITY ≥98%

Synonyms

CCT0129397 | CCG-268494 | s7458 | AC-36114 | 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)pyrazole-3-carboxamide | Kinome_3578 | 5-(3-Chloro-4-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)-N-ethyl-4-(4-methoxyphenyl)-2,5-dihydro-1H-pyrazole-3-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

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.

Specifications

Sinónimos

CCT0129397 | CCG-268494 | s7458 | AC-36114 | 5-(5-chloro-2, 4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)pyrazole-3-carboxamide | Kinome_3578 | 5-(3-Chloro-4-hydroxy-6-oxocyclohexa-2, 4-dien-1-ylidene)-N-ethyl-4-(4-methoxyphenyl)-2, 5-dihydro-1H-pyrazole-3-

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504762982
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762982
• Sonrisas canónicas: CCNC(=O)C1=C(C(=NN1)C2=CC(=C(C=C2O)O)Cl)C3=CC=C(C=C3)OC
• IUPAC Name: 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
• InChIKey: HUNAOTXNHVALTN-UHFFFAOYSA-N
• 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)
• Isómeros SMILES: CCNC(=O)C1=C(C(=NN1)C2=CC(=C(C=C2O)O)Cl)C3=CC=C(C=C3)OC
• CAS alternativo: 558640-51-0
• PubChem CID: 4369536
• Peso molecular: 387.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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.

DOI: 10.1186/s13321-016-0174-y

Objetivos asociados (humanos)

HSP90AA1 Tchem Heat shock protein HSP 90-alpha (7 Activities)

Discover Target: HSP90AA1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

HSP90AB1 Tchem Heat shock protein HSP 90-beta (1 Activities)

Discover Target: HSP90AB1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ROCK1 Tclin Rho-associated protein kinase 1 (4723 Activities)

Discover Target: ROCK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PIM1 Tchem Serine/threonine-protein kinase PIM1 (9629 Activities)

Discover Target: PIM1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PRKD3 Tchem Protein kinase C nu (2315 Activities)

Discover Target: PRKD3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ROCK2 Tclin Rho-associated protein kinase 2 (6206 Activities)

Discover Target: ROCK2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HSP90AA1 Tchem Heat shock protein HSP 90-alpha (4115 Activities)

Discover Target: HSP90AA1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HSP90AB1 Tchem Heat shock protein HSP 90-beta (1689 Activities)

Discover Target: HSP90AB1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RPS6KA3 Tchem Ribosomal protein S6 kinase alpha 3 (4284 Activities)

Discover Target: RPS6KA3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CSF1R Tclin Macrophage colony stimulating factor receptor (5179 Activities)

Discover Target: CSF1R

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

DU-145 (51482 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NCI-H1975 (4994 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SK-BR-3 (5175 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SK-MEL-28 (48833 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HCT-116 (91556 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HepG2 (196354 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SF-268 (49410 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PRKD2 Tchem Serine/threonine-protein kinase D2 (2847 Activities)

Discover Target: PRKD2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HSP90AA1 Tchem Heat shock protein HSP90 (3606 Activities)

Discover Target: HSP90AA1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HSC82 Heat shock protein HSP 90 (HSC82) (14 Activities)

Discover Target: HSC82

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Índice de refracción: n20D1.64 (Predicted)
• Punto de ebullición (°C): ~620.2° C at 760 mmHg (Predicted)
• Punto de fusión (°C): 289.19° C (Predicted)
• Peso molecular: 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