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

CAS: 729607-74-3 Cat. No.: B126158 Molecular Weight: 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

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

BMS-707035 is a specific HIV-I integrase (IN) inhibitor with IC50 of 15 nM. Phase 2.

Specifications

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)

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

BMS-707035 is an HIV-1 integrase (IN) inhibitor. BMS-707035 was scheduled to be evaluated in a Phase II study to assess the antiretroviral activity, safety, pharmacodynamics, and pharmacokinetics in 50 HIV-infected subjects using a 10-day randomized, doub

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Mechanism of action

Integrase inhibitor

Purity

≥98%

Product Properties

• ALogP: 1

Names and Identifiers

• Pubchem Sid: 504771359
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771359
• Canonical Smiles: 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)
• Isomeric SMILES: CN1C(=O)C(=C(N=C1N2CCCCS2(=O)=O)C(=O)NCC3=CC=C(C=C3)F)O
• Molecular Weight: 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
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Associated Targets(non-human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO 38 mg/mL Water <1 mg/mL Ethanol <1 mg/mL
• Molecular Weight: 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