Dapivirina (TMC120) - ≥98% , Reverse transcriptase inhibitor, CAS No.244767-67-7, Reverse transcriptase inhibitor

CAS: 244767-67-7 Cat. No.: D129795 Fórmula: C₂₀H₁₉N₅ Peso molecular: 329.4 Número CE: 688-158-2

GRADE & PURITY ≥98%

Synonyms

TMC120-R147681 | DAPIVIRINA,4-[[4-(2,4,6-TRIMETILFENIL)AMINO]PIRIMIDIN-2-IL]AMINO]BENZONITRILO | 4-[[4-(2,4,6-trimetilanilino)pirimidin-2-il]amino]benzonitrilo | BDBM50467334 | Etanona, 1-[4-trifluorometilfenil]- | R147681 | R-147681 | TMC-120/R-147

Storage

Armazenar a -20°C

Shipped In

Arca de gelo + almofadas de gelo

Visão geral

A dapivirina (TMC120) é um inibidor não-nucleósido da transcriptase reversa do VIH com um IC50 de 24 nM, que inibe um vasto painel de isolados do VIH-1 de diferentes classes, incluindo uma vasta gama de isolados resistentes aos NNRTI.

Specifications

Sinónimos

TMC120-R147681 | DAPIVIRINA,4-[[4-(2,4,6-TRIMETILFENIL)AMINO]PIRIMIDIN-2-IL]AMINO]BENZONITRILO | 4-[[4-(2,4,6-trimetilanilino)pirimidin-2-il]amino]benzonitrilo | BDBM50467334 | Etanona, 1-[4-trifluorometilfenil]- | R147681 | R-147681 | TMC-120/R-147

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Armazenar a -20°C

Enviado em

Arca de gelo + almofadas de gelo

Tipo de ação

INHIBITOR

Mecanismo de ação

Reverse transcriptase inhibitor

Pureza

≥98%

Propriedades do produto

• ALogP: 4.8

Nomes e identificadores

• Pubchem Sid: 528775784
• Sorrisos canónicos: CC1=CC(=C(C(=C1)C)NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C
• IUPAC Name: 4-[[4-(2,4,6-trimethylanilino)pyrimidin-2-yl]amino]benzonitrile
• InChIKey: ILAYIAGXTHKHNT-UHFFFAOYSA-N
• INCHI: 1S/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25)
• SMILES isoméricas: CC1=CC(=C(C(=C1)C)NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C
• Peso molecular: 329.4
• Reaxy-Rn: 8934631
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8934631&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Aniline and substituted anilines Aminopyrimidines and derivatives Imidolactams Heteroaromatic compounds Secondary amines Nitriles Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzonitrile - Aniline or substituted anilines - Aminopyrimidine - Pyrimidine - Imidolactam - Heteroaromatic compound - Carbonitrile - Nitrile - Secondary amine - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Amine - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• External Descriptors: aminopyrimidine - nitrile

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

Alvos associados (humanos)

Caco-2 (12174 Activities)

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MT2 (2907 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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Alvos associados (não humanos)

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

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Hdac6 Histone deacetylase 6 (222 Activities)

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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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Human immunodeficiency virus 1 (70413 Activities)

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Trypanosoma brucei rhodesiense (7991 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: DMSO 34 mg/mL Water Ethanol
• Peso molecular: 329.400 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 329.164 Da
• Monoisotopic Mass: 329.164 Da
• Topological Polar Surface Area: 73.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 452.000
• 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