BMS-663068 Tris - Moligand™, ≥98% , CAS No.864953-39-9

CAS: 864953-39-9 Cat. No.: B732885 Molecular Weight: 704.62 EC Number: 682-137-1

GRADE & PURITY Moligand™, ≥98%

Synonyms

2-Amino-2-(hydroxymethyl)propane-1,3-diol (3-(2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl)-4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl)methyl phosphate | Fostemsavir Tris

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

BMS-663068 Tris is the prodrug of BMS-626529,is a oral, safe and effective inhibitor of HIV-1 attachment. It inhibits human immunodeficiency virus type 1 (HIV-1) infection by binding to gp120 and interfering with the attachment of virus to CD4+ T-cells.

Specifications

Synonyms

2-Amino-2-(hydroxymethyl)propane-1, 3-diol (3-(2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl)-4-methoxy-7-(3-methyl-1H-1, 2, 4-triazol-1-yl)-1H-pyrrolo[2, 3-c]pyridin-1-yl)methyl phosphate | Fostemsavir Tris

Specifications & Purity

Moligand™, ≥98%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• 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.C(C(CO)(CO)N)O
• IUPAC Name: 2-amino-2-(hydroxymethyl)propane-1,3-diol;[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: RRGJSMBMTOKHTE-UHFFFAOYSA-N
• INCHI: 1S/C25H26N7O8P.C4H11NO3/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;5-4(1-6,2-7)3-8/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38);6-8H,1-3,5H2
• 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.C(C(CO)(CO)N)O
• Alternate CAS: 864953-39-9
• Molecular Weight: 704.62

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 Heteroaromatic compounds Tertiary carboxylic acid amides Triazoles Vinylogous amides 1,2-aminoalcohols Tertiary amines Amino acids and derivatives Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Primary alcohols
• Molecular Framework: Not available
• 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 - Phosphoric acid ester - Piperazine - Substituted pyrrole - Alkyl phosphate - Benzenoid - Vinylogous amide - Heteroaromatic compound - Pyrrole - Azole - 1,2,4-triazole - Triazole - Tertiary carboxylic acid amide - Amino acid or derivatives - Tertiary amine - 1,2-aminoalcohol - Ketone - Carboxamide group - Azacycle - Ether - Carboxylic acid derivative - Organic oxygen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Primary aliphatic amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Amine - Primary alcohol - Primary amine - 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

Associated Targets(Human)

Homo sapiens (32628 Activities)

Explore this target

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

Associated Targets(non-human)

Canis familiaris (36305 Activities)

Explore this target

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

Rattus norvegicus (775804 Activities)

Explore this target

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

Human immunodeficiency virus 1 (70413 Activities)

Explore this target

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

Rhesus monkey (3147 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Molecular Weight: 704.600 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 11
• Exact Mass: 704.232 Da
• Monoisotopic Mass: 704.232 Da
• Topological Polar Surface Area: 269.000 Ų
• Heavy Atom Count: 49
• Formal Charge: 0
• Complexity: 1070.000
• 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: 2

XLogP3