M77976 - ≥95% , CAS No.394237-61-7

CAS: 394237-61-7 Cat. No.: W418019 Formula: C₁₇H₁₆N₂O₃ Peso molecolare: 296.32 Numero EC: 126-567-5 PubChem CID: 764764

QUALITÀ & PUREZZA ≥95%

Synonyms

MS-24247 | PDHK RIKEN | Q27097572 | SMR003240242 | SR-01000443979 | AKOS002164191 | NCGC00263231-01 | AB00113935-01 | 4-[4-(4-Methoxy-phenyl)-5-methyl-1H-pyrazol-3-yl]-benzene-1,3-diol | 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol | O

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

Hsp90 inhibitor/ inhibits histidine kinases C. crescentus CckA; Hsp90α inhibitor; PDK4 inhibitor; HSP90 inhibitor; PPAR agonist; glucokinase activators;

Specifiche

Sinonimi

MS-24247 | PDHK RIKEN | Q27097572 | SMR003240242 | SR-01000443979 | AKOS002164191 | NCGC00263231-01 | AB00113935-01 | 4-[4-(4-Methoxy-phenyl)-5-methyl-1H-pyrazol-3-yl]-benzene-1,3-diol | 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol | O

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥95%

Proprietà del prodotto

ALogP

3.384

Conteggio HBD

3

Legame rotabile

3

Nomi e identificatori

Pubchem Sid

528770182

Sorrisi canonici

CC1=C(C(=NN1)C2=C(C=C(C=C2)O)O)C3=CC=C(C=C3)OC

IUPAC Name

4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol

InChIKey

GSBFARPNIZUMHA-UHFFFAOYSA-N

INCHI

1S/C17H16N2O3/c1-10-16(11-3-6-13(22-2)7-4-11)17(19-18-10)14-8-5-12(20)9-15(14)21/h3-9,20-21H,1-2H3,(H,18,19)

Isomeri SMILES

CC1=C(C(=NN1)C2=C(C=C(C=C2)O)O)C3=CC=C(C=C3)OC

PubChem CID

764764

Peso molecolare

296.32

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Resorcinols Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Phenoxy compound - Anisole - Methoxybenzene - Resorcinol - Phenol ether - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Ether - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descrizione: 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

Obiettivi associati (umani)

HSP90AA1 Tchem Heat shock protein HSP 90-alpha (1 Activities)

Discover Target: HSP90AA1

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

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

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

PDK1 Tchem Pyruvate dehydrogenase kinase isoform 1 (2021 Activities)

Discover Target: PDK1

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

YES1 Tclin Tyrosine-protein kinase YES (2781 Activities)

Discover Target: YES1

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

HCT-116 (91556 Activities)

Explore this target

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

Obiettivi associati (non umani)

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

Caulobacter vibrioides (128 Activities)

Explore this target

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

Escherichia coli (133304 Activities)

Explore this target

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

Bacillus subtilis (32866 Activities)

Explore this target

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

Schistosoma mansoni (6170 Activities)

Explore this target

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

phoQ Virulence sensor histidine kinase phoQ (45 Activities)

Discover Target: phoQ

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

divJ Histidine protein kinase DivJ (27 Activities)

Discover Target: divJ

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

cckA Cell cycle histidine kinase CckA (37 Activities)

Discover Target: cckA

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• DMSO (mM) Solubilità massima: 10
• Peso molecolare: 296.320 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 296.116 Da
• Monoisotopic Mass: 296.116 Da
• Topological Polar Surface Area: 78.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 360.000
• 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