Zosuquidar trihydrochloride - ≥99% , CAS No.167465-36-3

CAS: 167465-36-3 Cat. No.: L126616 Peso molecular: 637 Número EC: 808-502-9 PubChem CID: 153997

GRADE & PURITY ≥99%

Synonyms

ZOSUQUIDAR TRIHYDROCHLORIDE [MI] | Tox21_113964 | Zosuquidar Trihydrochloride [USAN] | LY335979 trihydrochloride | LY-335979 trihydrochloride | NSC-725086 | T71107 | EX-A2191 | (R)-1-(4-((1aR,6r,10bS)-1,1-difluoro-1,1a,6,10b-tetrahydrodibenzo[a,e]cyclopro

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Zosuquidar (LY335979) is a potent modulator of P-glycoprotein-mediated multi-drug resistance with Ki of 60 nM. Phase 3.
A modulator of Pgp.

Specifications

Sinónimos

ZOSUQUIDAR TRIHYDROCHLORIDE [MI] | Tox21_113964 | Zosuquidar Trihydrochloride [USAN] | LY335979 trihydrochloride | LY-335979 trihydrochloride | NSC-725086 | T71107 | EX-A2191 | (R)-1-(4-((1aR, 6r, 10bS)-1, 1-difluoro-1, 1a, 6, 10b-tetrahydrodibenzo[a, e]cyclopro

Especificaciones y pureza

≥99%

Mecanismos bioquímicos y fisiológicos

High affinity P-glycoprotein (P-gp) inhibitor (Kd= 79 nM). Restoresdoxorubicin sensitivity in P-gp-expressing multidrug (MDR) resistant cancer cell lines. Also potentiates antitumor efficacy oftaxol in a MDR human non-small cell lung carcinoma xenograft m

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

≥99%

Nombres e identificadores

• Pubchem Sid: 504757388
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757388
• Sonrisas canónicas: C1CN(CCN1CC(COC2=CC=CC3=C2C=CC=N3)O)C4C5=CC=CC=C5C6C(C6(F)F)C7=CC=CC=C47.Cl.Cl.Cl
• IUPAC Name: (2R)-1-[4-[(2R,4S)-3,3-difluoro-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenyl]piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol;trihydrochloride
• InChIKey: ZPFVQKPWGDRLHL-ZLYBXYBFSA-N
• INCHI: 1S/C32H31F2N3O2.3ClH/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27;;;/h1-14,21,29-31,38H,15-20H2;3*1H/t21-,29-,30+,31?;;;/m1.../s1
• Isómeros SMILES: C1CN(CCN1C[C@H](COC2=CC=CC3=C2C=CC=N3)O)C4C5=CC=CC=C5[C@H]6[C@H](C6(F)F)C7=CC=CC=C47.Cl.Cl.Cl
• CAS alternativo: 167354-41-8
• PubChem CID: 153997
• Peso molecular: 637

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Dibenzocycloheptenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Dibenzocycloheptenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzocycloheptenes
• Alternative Parents: Quinolines and derivatives N-alkylpiperazines Aralkylamines Alkyl aryl ethers Pyridines and derivatives Heteroaromatic compounds Trialkylamines Secondary alcohols 1,2-aminoalcohols Azacyclic compounds Organopnictogen compounds Organofluorides Hydrochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzocycloheptene - Quinoline - Alkyl aryl ether - N-alkylpiperazine - Aralkylamine - 1,4-diazinane - Piperazine - Pyridine - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - 1,2-aminoalcohol - Organoheterocyclic compound - Azacycle - Ether - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alcohol - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl halide - Alkyl fluoride - Organopnictogen compound - Hydrochloride - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dibenzocycloheptenes. These are compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene ring.
• 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)

ABCC2 Tchem Canalicular multispecific organic anion transporter 1 (1191 Activities)

Discover Target: ABCC2

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

Objetivos asociados (no humanos)

Abcb1b P-glycoprotein 1 (174 Activities)

Discover Target: Abcb1b

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

SARS-CoV-2 (38078 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 31.85, Max Conc. mM: 50
• Peso molecular: 637.000 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 635.168 Da
• Monoisotopic Mass: 635.168 Da
• Topological Polar Surface Area: 48.800 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 806.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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: 4

XLogP3