BI 224436 - ≥99% , CAS No.1155419-89-8

CAS: 1155419-89-8 Cat. No.: B650814 Formula: C₂₇H₂₆N₂O₄ Peso molecolare: 442.51 PubChem CID: 66561902

GRADE & PURITY ≥99%

Synonyms

BDBM50011134 | SCHEMBL12987894 | (2S)-2-[2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid | (2S)-tert-butoxy[4-(2,3-dihydropyrano[4,3,2-de]quinolin-7-yl)-2-methylquinol

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

BI 224436 is a novel HIV-1 noncatalytic site integrase inhibitor with EC 50 values of less than 15 nM against different HIV-1 laboratory strains.

In Vitro

BI 224436 has cellular cytotoxicity of more than 90 μM. BI 224436 has a low, 2.1-fold decrease in antiviral potency in the presence of 50% human serum. BI 224436 retains full antiviral activity against recombinant viruses encoding INSTI resistance substitutions N155S, Q148H, and E92Q. BI 224436 displays an additive effect in combination with most approved antiretrovirals, including INSTIs. BI 224436 has drug-like in vitro absorption, distribution, metabolism, and excretion (ADME) properties, including Caco-2 cell permeability, solubility, and low cytochrome P450 inhibition. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

BI 224436 exhibits excellent pharmacokinetic profiles in rat (clearance as a percentage of hepatic flow [CL], 0.7%; bioavailability [F], 54%), monkey (CL, 23%; F, 82%), and dog (CL, 8%; F, 81%) . MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:EC50: 15 nM (HIV-1)

Specifications

Sinonimi

BDBM50011134 | SCHEMBL12987894 | (2S)-2-[2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid | (2S)-tert-butoxy[4-(2,3-dihydropyrano[4,3,2-de]quinolin-7-yl)-2-methylquinol

Specifiche e purezza

≥99%

Meccanismi biochimici e fisiologici

BI 224436 is a novel HIV-1 noncatalytic site integrase inhibitor with EC 50 values of less than 15 nM against different HIV-1 laboratory strains.

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.

Tipo di azione

INHIBITOR

Purezza

≥99%

Nomi e identificatori

• Sorrisi canonici: CC1=NC2=CC=CC=C2C(=C1C(C(=O)O)OC(C)(C)C)C3=C4C5=C(C=C3)OCCC5=CC=N4
• IUPAC Name: (2S)-2-[2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• InChIKey: MIXIIJCBELCMCZ-VWLOTQADSA-N
• INCHI: 1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)/t25-/m0/s1
• Isomeri SMILES: CC1=NC2=CC=CC=C2C(=C1[C@@H](C(=O)O)OC(C)(C)C)C3=C4C5=C(C=C3)OCCC5=CC=N4
• CAS alternativo: 1155419-89-8
• PubChem CID: 66561902
• Peso molecolare: 442.51

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Quinolines and derivatives 1-benzopyrans Methylpyridines Alkyl aryl ethers Benzenoids Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylpyridine - Benzopyran - Quinoline - 1-benzopyran - Alkyl aryl ether - Methylpyridine - Benzenoid - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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)

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

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Caco-2 (12174 Activities)

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MT2 (2907 Activities)

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MT4 (17854 Activities)

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U2OS (164939 Activities)

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BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

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TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

Discover Target: TRIM24

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BRPF1 Tchem Peregrin (2217 Activities)

Discover Target: BRPF1

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HEK-293T (167025 Activities)

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Obiettivi associati (non umani)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

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Rattus norvegicus (775804 Activities)

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Human immunodeficiency virus 1 (70413 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Liver microsome (341 Activities)

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: DMSO : ≥ 50 mg/mL (112.99 mM)
• Peso molecolare: 442.500 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 442.189 Da
• Monoisotopic Mass: 442.189 Da
• Topological Polar Surface Area: 81.500 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 709.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

Domande frequenti

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1155419-89-8, the molecular formula is C27H26N2O4, and the molecular weight is 442.51 g/mol. InChIKey MIXIIJCBELCMCZ-VWLOTQADSA-N.