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

COA

Grade & Purity:

Moligand™

10mM in DMSO

Cas Number: 864953-29-7
Molecular Weight: 583.49
PubChem CID: 11319217

In stock

Item Number

B426434

Grouped product items
SKU	Size	Availability	Price	Qty
B426434-1ml	1ml	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$241.90

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Compound libraries (12325) Virus (1811)

Basic Description

Synonyms	Fostemsavir \| 864953-29-7 \| BMS-663068 \| BMS-663068 free acid \| BMS 663068 \| Fostemsavir [USAN] \| Fostemsavir(BMS-663068) \| 97IQ273H4L \| 864953-29-7(free base) \| Fostemsavir (USAN) \| [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrol
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 Temp	Store at -80°C
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
Mechanism of action	Envelope polyprotein GP160 inhibitor

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
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

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

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
INCHI	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)
InChIKey	SWMDAPWAQQTBOG-UHFFFAOYSA-N
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
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=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

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 Å²
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

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