BMS-663068 - Moligand™, ≥98% , Envelope polyprotein GP160 inhibitor, CAS No.864953-29-7, Envelope polyprotein GP160 inhibitor

CAS: 864953-29-7 Cat. No.: B127031 분자식: C₂₅H₂₆N₇O₈P 분자량: 583.49

GRADE & PURITY Moligand™, ≥98%

Synonyms

fostemsavir & N6 | fostemsavir & VRC03 | 1,2-Ethanedione, 1-(4-benzoyl-1-piperazinyl)-2-(4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1-((phosphonooxy)methyl)-1H-pyrrolo(2,3-c)pyridin-3-yl)- | Q17001240 | AC-30663 | BMS-626529 & VRC07-523 | 1-[(2,6-Dimeth

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

동의어

fostemsavir & N6 | fostemsavir & VRC03 | 1,2-Ethanedione, 1-(4-benzoyl-1-piperazinyl)-2-(4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1-((phosphonooxy)methyl)-1H-pyrrolo(2,3-c)pyridin-3-yl)- | Q17001240 | AC-30663 | BMS-626529 & VRC07-523 | 1-[(2,6-Dimeth

사양 및 순도

Moligand™, ≥98%

생화학 및 생리적 메커니즘

BMS-663068 is an HIV-1 attachment inhibitor in development for the treatment of HIV-1 infection. BMS-663068 is a prodrug for BMS-626529 which binds to the viral envelope glycoprotein gp120 and interferes with attachment of the virus to th

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

이 제품은 콜드 체인 배송이 필요합니다.지상 및 기타 경제 서비스는 사용할 수 없습니다.

등급

Moligand™

작업 유형

INHIBITOR

작동 메커니즘

Envelope polyprotein GP160 inhibitor

순수함

≥98%

제품 특성

ALogP

-0.1

이름과 식별자

Pubchem Sid

504766289

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504766289

정식 스마일

CC1=NN(C=N1)C2=NC=C(C3=C2N(C=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)COP(=O)(O)O)OC

IUPAC Name

[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate

InChIKey

SWMDAPWAQQTBOG-UHFFFAOYSA-N

INCHI

1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38)

이성체 SMILES

CC1=NN(C=N1)C2=NC=C(C3=C2N(C=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)COP(=O)(O)O)OC

분자량

583.49

Reaxy-Rn

12368948

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12368948&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Pyridines and derivatives
      • Subclass Pyridyltriazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Pyridines and derivatives
• Subclass: Pyridyltriazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridyl-1,2,4-triazoles
• Alternative Parents: Benzamides Pyrrolopyridines Aryl ketones Benzoyl derivatives Alkyl aryl ethers Monoalkyl phosphates Substituted pyrroles Piperazines Triazoles Heteroaromatic compounds Vinylogous amides Tertiary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridyl-1,2,4-triazole - Benzamide - Benzoic acid or derivatives - Pyrrolopyridine - Benzoyl - Aryl ketone - Alkyl aryl ether - Monoalkyl phosphate - Monocyclic benzene moiety - 1,4-diazinane - Organic phosphoric acid derivative - Benzenoid - Alkyl phosphate - Phosphoric acid ester - Piperazine - Substituted pyrrole - Azole - Heteroaromatic compound - Vinylogous amide - 1,2,4-triazole - Triazole - Pyrrole - Tertiary carboxylic acid amide - Ketone - Carboxamide group - Ether - Azacycle - Carboxylic acid derivative - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as pyridyl-1,2,4-triazoles. These are organic compounds containing a pyridine ring attached to a 1,2,4-triazole ring.
• 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

작용 메커니즘

화학 및 물리적 특성

• 용해성: DMSO
• 분자량: 583.500 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 8
• Exact Mass: 583.158 Da
• Monoisotopic Mass: 583.158 Da
• Topological Polar Surface Area: 182.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 1020.000
• 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