Clorhidrato de etazolato - Moligand™, ≥98%(HPLC) , Allosteric modulator of GABA A receptor β3 subunit, CAS No.35838-58-5, Allosteric modulator of GABA A receptor β3 subunit

CAS: 35838-58-5 Cat. No.: E286978 Peso molecular: 325.8 Número EC: 636-859-9

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

SQ 20,009 | EU-0100440 | SCHEMBL123105 | Tox21_111226 | M01713 | Ácido 1H-pirazolo(3,4-b)piridin-5-carboxílico, 1-etil-4-((1-metiletilideno)hidrazino)-, éster etílico, monohidrocloruro | 1-etil-4-[(1-metiletilideno)hidrazino]-1H-pirazolo-[3,4-b]-pirido

Storage

Temperatura ambiente

Shipped In

Normal

Specifications

Sinónimos

SQ 20, 009 | EU-0100440 | SCHEMBL123105 | Tox21_111226 | M01713 | Ácido 1H-pirazolo(3, 4-b)piridin-5-carboxílico, 1-etil-4-((1-metiletilideno)hidrazino)-, éster etílico, monohidrocloruro | 1-etil-4-[(1-metiletilideno)hidrazino]-1H-pirazolo-[3, 4-b]-pirido

Especificaciones y pureza

Moligand™, ≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

Inhibidor de la fosfodiesterasa, selectivo para la PDE4 (IC50= 2, 0μM).

Condiciones de almacenamiento de almacenamiento

Temperatura ambiente

Enviado en

Normal

Grado

Moligand™

Tipo de acción

ALLOSTERIC MODULATOR

Mecanismo de acción

Allosteric modulator of GABA A receptor β3 subunit

Pureza

≥98%(HPLC)

Nombres e identificadores

• Sonrisas canónicas: CCN1C2=NC=C(C(=C2C=N1)NN=C(C)C)C(=O)OCC.Cl
• IUPAC Name: ethyl 1-ethyl-4-(2-propan-2-ylidenehydrazinyl)pyrazolo[3,4-b]pyridine-5-carboxylate;hydrochloride
• InChIKey: GQJUGJHJUZSJLZ-UHFFFAOYSA-N
• INCHI: 1S/C14H19N5O2.ClH/c1-5-19-13-10(8-16-19)12(18-17-9(3)4)11(7-15-13)14(20)21-6-2;/h7-8H,5-6H2,1-4H3,(H,15,18);1H
• Isómeros SMILES: CCN1C2=NC=C(C(=C2C=N1)NN=C(C)C)C(=O)OCC.Cl
• Peso molecular: 325.8
• Reaxy-Rn: 5840237
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5840237&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrazolopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrazolopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolopyridines
• Alternative Parents: Pyridinecarboxylic acids Vinylogous amides Pyrazoles Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Hydrazones Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazolopyridine - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Pyridine - Azole - Pyrazole - Vinylogous amide - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrazone - Azacycle - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrochloride - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrazolopyridines. These are compounds containing a pyrazolopyridine skeleton, which consists of a pyrazole fused to a pyridine. Pyrazole is 5-membered ring consisting of three carbon atoms and two adjacent nitrogen centers. Pyridine is a 6-membered ring with four carbon and one nitrogen atoms.
• 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)

CYP1A2 Tchem Cytochrome P450 1A2 (0 Activities)

Discover Target: CYP1A2

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

GABRB3 Tclin Gamma-aminobutyric acid receptor subunit beta-3 (1 Activities)

Discover Target: GABRB3

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

PDE4D Tclin cAMP-specific 3',5'-cyclic phosphodiesterase 4D (0 Activities)

Discover Target: PDE4D

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

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

HEK293 (82097 Activities)

Explore this target

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

BLM Tchem Bloom syndrome protein (4248 Activities)

Discover Target: BLM

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

HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

Discover Target: HPGD

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

Discover Target: PMP22

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

USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

Discover Target: USP1

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

MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

Discover Target: MEN1

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

Objetivos asociados (no humanos)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

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

ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

Discover Target: ffp

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

nfo Endonuclease 4 (425 Activities)

Discover Target: nfo

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solvent:water, Max Conc. mg/mL: None, Max Conc. mM: 50; Solvent:DMSO, Max Conc. mg/mL: 32.58, Max Conc. mM: 100
• Peso molecular: 325.790 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 325.131 Da
• Monoisotopic Mass: 325.131 Da
• Topological Polar Surface Area: 81.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 397.000
• 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: 2

XLogP3