Lersivirine - ≥98% , Human immunodeficiency virus type 1 reverse transcriptase inhibitor, CAS No.473921-12-9, Human immunodeficiency virus type 1 reverse transcriptase inhibitor

CAS: 473921-12-9 Cat. No.: L125187 Peso molecular: 310.35 Número EC: 638-819-6

GRADE & PURITY ≥98%

Synonyms

Q27287760 | UK 453,061 | Lersivirine [USAN] | UNII-R3ZGC15A9A | 5-{[3,5-Diethyl-1-(2-Hydroxyethyl)-1h-Pyrazol-4-Yl]oxy}benzene-1,3-Dicarbonitrile | SCHEMBL16241879 | UK-453061 | 2won | CJ12420 | D09634 | DB11649 | A872162 | BDBM50483552 | Lersivirine (USA

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Lersivirine is a second-generation non-nucleoside reverse transcriptase inhibitor (NNRTI) under development for HIV infection therapy.

Specifications

Sinónimos

Q27287760 | UK 453, 061 | Lersivirine [USAN] | UNII-R3ZGC15A9A | 5-{[3, 5-Diethyl-1-(2-Hydroxyethyl)-1h-Pyrazol-4-Yl]oxy}benzene-1, 3-Dicarbonitrile | SCHEMBL16241879 | UK-453061 | 2won | CJ12420 | D09634 | DB11649 | A872162 | BDBM50483552 | Lersivirine (USA

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

Lersivirine (UK-453061) is a next-generation non-nucleoside reverse transcriptase inhibitor (NNRTI) under development for the treatment of HIV-1 infection. Lersivirine prevents HIV from entering the nucleus of healthy CD4 cells. This prev

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.

Tipo de acción

INHIBITOR

Mecanismo de acción

Human immunodeficiency virus type 1 reverse transcriptase inhibitor

Pureza

≥98%

Propiedades del producto

• ALogP: 2.1

Nombres e identificadores

• Sonrisas canónicas: CCC1=C(C(=NN1CCO)CC)OC2=CC(=CC(=C2)C#N)C#N
• IUPAC Name: 5-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxybenzene-1,3-dicarbonitrile
• InChIKey: MCPUZZJBAHRIPO-UHFFFAOYSA-N
• INCHI: 1S/C17H18N4O2/c1-3-15-17(16(4-2)21(20-15)5-6-22)23-14-8-12(10-18)7-13(9-14)11-19/h7-9,22H,3-6H2,1-2H3
• Isómeros SMILES: CCC1=C(C(=NN1CCO)CC)OC2=CC(=CC(=C2)C#N)C#N
• Peso molecular: 310.35
• Reaxy-Rn: 14096362
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14096362&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Phenoxy compounds Phenol ethers Benzonitriles Pyrazoles Heteroaromatic compounds Nitriles Azacyclic compounds Alkanolamines Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - Benzonitrile - Phenol ether - Phenoxy compound - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Pyrazole - Alkanolamine - Nitrile - Carbonitrile - Azacycle - Organoheterocyclic compound - Primary alcohol - Organonitrogen compound - Organic nitrogen compound - Alcohol - Cyanide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
• 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)

ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

Discover Target: ADRB2

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

ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)

Discover Target: ADRB1

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

HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

Discover Target: HTR1A

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

DRD2 Tclin Dopamine D2 receptor (23596 Activities)

Discover Target: DRD2

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

MAOA Tclin Monoamine oxidase A (11911 Activities)

Discover Target: MAOA

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

DRD1 Tclin Dopamine D1 receptor (9720 Activities)

Discover Target: DRD1

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

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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

MAOB Tclin Monoamine oxidase B (8835 Activities)

Discover Target: MAOB

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

HTR1B Tclin Serotonin 1b (5-HT1b) receptor (2801 Activities)

Discover Target: HTR1B

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

HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

Discover Target: HTR2A

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

ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

Discover Target: ADORA1

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

AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)

Discover Target: AGTR1

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

HRH1 Tclin Histamine H1 receptor (7573 Activities)

Discover Target: HRH1

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

Homo sapiens (32628 Activities)

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MT4 (17854 Activities)

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HepG2 (196354 Activities)

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PBMC (10003 Activities)

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Liver microsomes (16955 Activities)

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

GRIN1 Tclin Glutamate [NMDA] receptor (933 Activities)

Discover Target: GRIN1

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

OPRK1 Tclin Opioid receptors; mu/kappa/delta (568 Activities)

Discover Target: OPRK1

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

ATP1A1 Tclin Sodium/potassium-transporting ATPase (386 Activities)

Discover Target: ATP1A1

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

CYP3A4 Tclin Cytochrome P450 3A (122 Activities)

Discover Target: CYP3A4

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

Objetivos asociados (no humanos)

pol Human immunodeficiency virus type 1 reverse transcriptase (18245 Activities)

Discover Target: pol

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Leishmania infantum (5912 Activities)

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Trypanosoma brucei brucei (13300 Activities)

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Plasmodium falciparum (966862 Activities)

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Trypanosoma cruzi (99888 Activities)

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Rattus norvegicus (775804 Activities)

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Human immunodeficiency virus 1 (70413 Activities)

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Human immunodeficiency virus (3636 Activities)

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Trypanosoma brucei rhodesiense (7991 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Plasma (328 Activities)

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Chrm1 Muscarinic acetylcholine receptor (3770 Activities)

Discover Target: Chrm1

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

Adra1b Adrenergic receptor alpha-1 (5652 Activities)

Discover Target: Adra1b

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

Adra2c Adrenergic receptor alpha-2 (3313 Activities)

Discover Target: Adra2c

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO
• Peso molecular: 310.350 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 310.143 Da
• Monoisotopic Mass: 310.143 Da
• Topological Polar Surface Area: 94.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 455.000
• 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