Etravirine (TMC125) - Moligand™,≥95% , CAS No.269055-15-4

CAS: 269055-15-4 Cat. No.: E126710 Peso molecular: 435.28 Número EC: 682-331-6

GRADE & PURITY Moligand™, ≥95%

Synonyms

ETRAVIRINE [USAN] | Oxidase, glucose | Respiram hydrochloride hydrate | TMC125 cpd | AS-75254 | CHEBI:63589 | D04112 | DTXCID40103903 | 4-[6-amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile | 4-[6-amino-5-bromo-2-(4-cyanoanilino

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

ETRAVIRINE [USAN] | Oxidase, glucose | Respiram hydrochloride hydrate | TMC125 cpd | AS-75254 | CHEBI:63589 | D04112 | DTXCID40103903 | 4-[6-amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3, 5-dimethylbenzonitrile | 4-[6-amino-5-bromo-2-(4-cyanoanilino

Especificaciones y pureza

Moligand™, ≥95%

Mecanismos bioquímicos y fisiológicos

Etravirine is a novel HIV reverse transcriptase inhibitor useful in treatment of HIV infection.

Condiciones de almacenamiento de almacenamiento

Store at -20°C, Argon charged

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

INHIBITOR

Pureza

≥95%

Propiedades del producto

• ALogP: 4.5

Nombres e identificadores

• Pubchem Sid: 488188569
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188569
• Sonrisas canónicas: CC1=CC(=CC(=C1OC2=NC(=NC(=C2Br)N)NC3=CC=C(C=C3)C#N)C)C#N
• IUPAC Name: 4-[6-amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
• InChIKey: PYGWGZALEOIKDF-UHFFFAOYSA-N
• INCHI: 1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)
• Isómeros SMILES: CC1=CC(=CC(=C1OC2=NC(=NC(=C2Br)N)NC3=CC=C(C=C3)C#N)C)C#N
• Peso molecular: 435.28
• Reaxy-Rn: 8945855
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8945855&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: Aniline and substituted anilines Benzonitriles Phenol ethers Phenoxy compounds m-Xylenes Halopyrimidines Aminopyrimidines and derivatives Imidolactams Aryl bromides Heteroaromatic compounds Nitriles Azacyclic compounds Secondary amines Organopnictogen compounds Organobromides Hydrocarbon derivatives Primary amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - Phenoxy compound - M-xylene - Xylene - Aniline or substituted anilines - Benzonitrile - Phenol ether - Aminopyrimidine - Halopyrimidine - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Imidolactam - Benzenoid - Pyrimidine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Secondary amine - Carbonitrile - Nitrile - Primary amine - Organic nitrogen compound - Amine - Organopnictogen compound - Hydrocarbon derivative - Organohalogen compound - Organobromide - Organonitrogen compound - 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: organobromine compound - aromatic ether - aminopyrimidine - dinitrile

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)

F2 Tclin Thrombin (11687 Activities)

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ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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PGR Tclin Progesterone receptor (8562 Activities)

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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

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

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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

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AR Tclin Androgen Receptor (11781 Activities)

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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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GABRA1 Tclin GABA receptor alpha-1 subunit (399 Activities)

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MAOA Tclin Monoamine oxidase A (11911 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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ACHE Tclin Acetylcholinesterase (18204 Activities)

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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

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SLC6A4 Tclin Serotonin transporter (12625 Activities)

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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

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OPRM1 Tclin Mu opioid receptor (19785 Activities)

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DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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SLC6A3 Tclin Dopamine transporter (10535 Activities)

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KCNH2 Tclin HERG (29587 Activities)

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CACNA1C Tclin Voltage-gated L-type calcium channel alpha-1C subunit (766 Activities)

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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)

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HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)

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TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)

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PDE4A Tclin Phosphodiesterase 4A (1943 Activities)

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HRH3 Tclin Histamine H3 receptor (10389 Activities)

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ALB Tchem Serum albumin (2651 Activities)

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KCND3 Tclin Voltage-gated potassium channel subunit Kv4.3 (100 Activities)

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SCN5A Tclin Sodium channel protein type V alpha subunit (3462 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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Homo sapiens (32628 Activities)

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MT2 (2907 Activities)

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MT4 (17854 Activities)

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TZM (838 Activities)

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HepG2 (196354 Activities)

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ABCG2 Tchem ATP-binding cassette sub-family G member 2 (4927 Activities)

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

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Liver microsomes (16955 Activities)

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ABCC3 Tbio Canalicular multispecific organic anion transporter 2 (718 Activities)

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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

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KCNQ1 Tclin Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) (185 Activities)

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LS180 (140 Activities)

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Objetivos asociados (no humanos)

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

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Cruzipain (33337 Activities)

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Abcc1 Multidrug resistance-associated protein 1 (42 Activities)

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Abcb1b P-glycoprotein 1 (174 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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Canis familiaris (36305 Activities)

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Human immunodeficiency virus 1 (70413 Activities)

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Human immunodeficiency virus 2 (5592 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)

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Plasma (328 Activities)

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reverse Reverse transcriptase (11 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO 42 mg/mL Water <1 mg/mL Ethanol <1 mg/mL
• Sensibilidad: Air sensitive，Heat sensitive ，Light sensitive
• Peso molecular: 435.300 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 434.049 Da
• Monoisotopic Mass: 434.049 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 609.000
• 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