GRADE & PURITY Moligand™, ≥98%

Synonyms

4-{[4-({4-[(1E)-2-Cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile | AC-30619 | W-202888 | R278474;TMC278 | GTPL11387 | MFCD11046372 | YIBOMRUWOWDFLG-ONEGZZNKSA-N | EN300-21682062 | R278474 | R-278474 | Rilpivirine [INN] | RILPIVIR

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

4-{[4-({4-[(1E)-2-Cyanoethenyl]-2, 6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile | AC-30619 | W-202888 | R278474;TMC278 | GTPL11387 | MFCD11046372 | YIBOMRUWOWDFLG-ONEGZZNKSA-N | EN300-21682062 | R278474 | R-278474 | Rilpivirine [INN] | RILPIVIR

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

Rilpivirine(TMC278) is a next-generation nonnucleoside reverse transcriptase inhibitor (NNRTI), active against wild-type and NNRTI-resistant HIV-1.

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.

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Human immunodeficiency virus type 1 reverse transcriptase inhibitor

Pureza

≥98%

Propiedades del producto

• ALogP: 4.5

Nombres e identificadores

• Pubchem Sid: 504764214
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764214
• Sonrisas canónicas: CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)C=CC#N
• IUPAC Name: 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
• InChIKey: YIBOMRUWOWDFLG-ONEGZZNKSA-N
• INCHI: 1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
• Isómeros SMILES: CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)/C=C/C#N
• PubChem CID: 6451164
• Peso molecular: 366.42

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: m-Xylenes Styrenes Aniline and substituted anilines Aminopyrimidines and derivatives Imidolactams Hydropyrimidines Heteroaromatic compounds Secondary amines Nitriles Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzonitrile - M-xylene - Xylene - Styrene - Aniline or substituted anilines - Aminopyrimidine - Hydropyrimidine - Pyrimidine - Imidolactam - Heteroaromatic compound - Azacycle - Secondary amine - Nitrile - Carbonitrile - Organoheterocyclic compound - Amine - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Objetivos asociados (humanos)

CYP2C19 Tchem Cytochrome P450 2C19 (2 Activities)

Discover Target: CYP2C19

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CYP2C9 Tchem Cytochrome P450 2C9 (2 Activities)

Discover Target: CYP2C9

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

KCNH2 Tclin Potassium voltage-gated channel subfamily H member 2 (3 Activities)

Discover Target: KCNH2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

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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HOS (906 Activities)

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HepG2 (196354 Activities)

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

Discover Target: ABCG2

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

Liver microsomes (16955 Activities)

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Liver (3974 Activities)

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Skin (286 Activities)

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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

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Plasmodium falciparum (966862 Activities)

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Canis familiaris (36305 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 2 (5592 Activities)

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Human immunodeficiency virus (3636 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Plasma (328 Activities)

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Muscle (539 Activities)

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reverse Reverse transcriptase (11 Activities)

Discover Target: reverse

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Liver microsome (341 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO
• Peso molecular: 366.400 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 366.159 Da
• Monoisotopic Mass: 366.159 Da
• Topological Polar Surface Area: 97.400 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 607.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1