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

CAS: 729607-74-3 Cat. No.: B126158 분자식: C₁₇H₁₉FN₄O₅S 분자량: 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

개요

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

Specifications

동의어

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)

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

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

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

작동 메커니즘

Integrase inhibitor

순수함

≥98%

제품 특성

• ALogP: 1

이름과 식별자

• Pubchem Sid: 504771359
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771359
• 정식 스마일: 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)
• 이성체 SMILES: CN1C(=O)C(=C(N=C1N2CCCCS2(=O)=O)C(=O)NCC3=CC=C(C=C3)F)O
• 분자량: 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
    • 분류 Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

관련 대상(비인간)

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: DMSO 38 mg/mL Water <1 mg/mL Ethanol <1 mg/mL
• 분자량: 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