BMS-707035 - ≥98% , Integrase inhibitor, CAS No.729607-74-3, Integrase inhibitor

CAS: 729607-74-3 Cat. No.: B126158 Fórmula: C₁₇H₁₉FN₄O₅S Peso molecular: 410.42

GRADE & PURITY ≥98%

Synonyms

N-[(4-fluorophenyl)methyl]-1,6-dihydro-5-hydroxy-1-methyl-6-oxo-2-(tetrahydro-1,1-dioxido-2H-1,2-thiazin-2-yl)-4-Pyrimidinecarboxamide;BMS-707035 | GLXC-25025 | AS-56102 | J-523299 | SCHEMBL6095261 | CCG-268769 | SW219387-1 | HY-13269 | 4-(4-Chlorophenyl)

Storage

Conservar a -20°C

Shipped In

Hielera + almohadillas de hielo

Descripción general

El BMS-707035 es un inhibidor específico de la integrasa (IN) del VIH-I con una IC50 de 15 nM. Fase 2.

Specifications

Sinónimos

N-[(4-fluorophenyl)methyl]-1,6-dihydro-5-hydroxy-1-methyl-6-oxo-2-(tetrahydro-1,1-dioxido-2H-1,2-thiazin-2-yl)-4-Pyrimidinecarboxamide;BMS-707035 | GLXC-25025 | AS-56102 | J-523299 | SCHEMBL6095261 | CCG-268769 | SW219387-1 | HY-13269 | 4-(4-Chlorophenyl)

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

El BMS-707035 es un inhibidor de la integrasa (IN) del VIH-1. Estaba previsto evaluar el BMS-707035 en un estudio de fase II para evaluar la actividad antirretrovírica, la seguridad, la farmacodinámica y la farmacocinética en 50 sujetos infectados por el

Condiciones de almacenamiento de almacenamiento

Conservar a -20°C

Enviado en

Hielera + almohadillas de hielo

Tipo de acción

INHIBITOR

Mecanismo de acción

Integrase inhibitor

Pureza

≥98%

Propiedades del producto

• ALogP: 1

Nombres e identificadores

• Pubchem Sid: 504771359
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771359
• Sonrisas canónicas: CN1C(=O)C(=C(N=C1N2CCCCS2(=O)=O)C(=O)NCC3=CC=C(C=C3)F)O
• IUPAC Name: 2-(1,1-dioxothiazinan-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
• InChIKey: VNIWZCGZPBJWBI-UHFFFAOYSA-N
• INCHI: 1S/C17H19FN4O5S/c1-21-16(25)14(23)13(15(24)19-10-11-4-6-12(18)7-5-11)20-17(21)22-8-2-3-9-28(22,26)27/h4-7,23H,2-3,8-10H2,1H3,(H,19,24)
• Isómeros SMILES: CN1C(=O)C(=C(N=C1N2CCCCS2(=O)=O)C(=O)NCC3=CC=C(C=C3)F)O
• Peso molecular: 410.42
• Reaxy-Rn: 15489912
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15489912&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidinecarboxylic acids and derivatives
• Alternative Parents: 2-heteroaryl carboxamides Delta sultams Pyrimidones Fluorobenzenes Hydroxypyrimidines Organosulfonamides Aryl fluorides Organic sulfonamides Hydropyrimidines Vinylogous acids Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Organic oxides Organofluorides Organonitrogen compounds Hydrocarbon derivatives Organooxygen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine-6-carboxylic acid or derivatives - 2-heteroaryl carboxamide - Delta-sultam - Fluorobenzene - Halobenzene - Pyrimidone - Hydroxypyrimidine - Hydropyrimidine - Benzenoid - 1,2-thiazinane - Organosulfonic acid amide - Organic sulfonic acid amide - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Vinylogous acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Heteroaromatic compound - Lactam - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Azacycle - Organic oxide - Organohalogen compound - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrimidinecarboxylic acids and derivatives. These are compounds containing a pyrimidine ring which bears a carboxylic acid group (or a derivative thereof).
• 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 (no humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO 38 mg/mL Water <1 mg/mL Ethanol <1 mg/mL
• Peso molecular: 410.400 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 410.106 Da
• Monoisotopic Mass: 410.106 Da
• Topological Polar Surface Area: 128.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 812.000
• 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