BMS-663068 - Moligand™, 10mM in DMSO , Envelope polyprotein GP160 inhibitor, CAS No.864953-29-7, Envelope polyprotein GP160 inhibitor

CAS: 864953-29-7 Cat. No.: B426434 Formula: C₂₅H₂₆N₇O₈P Molecular Weight: 583.49

GRADE & PURITY Moligand™, 10mM in DMSO

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 -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

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

Specifications & Purity

Moligand™, 10mM in DMSO

Biochemical and Physiological Mechanisms

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

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Envelope polyprotein GP160 inhibitor

Product Properties

ALogP

-0.1

Names and Identifiers

Pubchem Sid

528763475

Canonical 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

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)

Isomeric 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

Molecular Weight

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
    • Class Pyridines and derivatives
      • Subclass Pyridyltriazoles

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 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