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VX-803 (M4344) - 98%, high purity , Serine-protein kinase ATR inhibitor, CAS No.1613191-99-3, Serine-protein kinase ATR inhibitor

COA

Grade & Purity:

Moligand™

≥98%

Cas Number: 1613191-99-3
Molecular Weight: 541.55
PubChem CID: 86720912
PubChem SID: 504772507

In stock

Item Number

V414437

Grouped product items
SKU	Size	Availability	Price
V414437-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$110.90
V414437-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$385.90
V414437-10mg	10mg	3	$642.90
V414437-25mg	25mg	3	$1,286.90

Chk1 Selective Inhibitors

View related series

ATM/ATR (31) ATR serine/threonine kinase Inhibitor (10) Cell Cycle/DNA Damage (2602) DNA Damage (697) PI3K/Akt/mTOR (765)

Basic Description

Synonyms	2-amino-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide Computed by Lexi \| 2-amino-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]-1-piperidyl]-3-pyridyl]
Specifications & Purity	Moligand™, ≥98%
Biochemical and Physiological Mechanisms	VX-803 (M4344, ATR inhibitor 2) is an ATP-competitive, orally active, and selective inhibitor of ataxia telangiectasia and Rad3 related (ATR) kinase with Ki of < 150 pM. VX-803 (M4344) potently inhibits ATR-driven phosphorylated checkpoint kinase-1 (P-
Storage Temp	Store at -20°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	Serine-protein kinase ATR inhibitor
Product Description	Information VX-803 (M4344, ATR inhibitor 2) is an ATP-competitive, orally active, and selective inhibitor ofataxia telangiectasia and Rad3 related (ATR) kinasewith Ki of < 150 pM. VX-803 (M4344) potently inhibits ATR-drivenphosphorylated checkpoint kinase-1 (P-Chk1)phosphorylation with IC50 of 8 nM. VX-803 (M4344) exhibits potential antineoplastic activity. Targets ATR (Cell-free assay); Chk1 (Cell-free assay) 150 pM(Ki); 8 nM In vitro M4344 is determined to be an adenosine triphosphate (ATP)-competitive, highly potent, and tight-binding inhibitor of ATR with a Ki of < 150 pM. Minimal inhibitory activity is observed against a large panel of unrelated protein kinases, with 308 of 312 kinases tested having a measured Ki corresponding to more than 100-fold selectivity. M4344 potently inhibits ATR-driven phosphorylated checkpoint kinase-1 (P-Chk1) phosphorylation with an IC50 of 8 nM. Profiling on a selected set of cancer cell lines shows synergy with several types of DNA damaging chemotherapeutics as well as PARP1/2 and CHK1 inhibitors. In vivo In monotherapy efficacy studies M4344 shows tumor stasis to regression in tumor models with alternative lengthening of telomeres (ALT). In combination with PARP inhibitors, tumor regression can be observed in triple-negative breast cancer xenograft models.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Pyrazolopyrimidines
    - Subclass Pyrazolo[1,5-a]pyrimidines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Pyrazolopyrimidines
Subclass	Pyrazolo[1,5-a]pyrimidines
Intermediate Tree Nodes	Not available
Direct Parent	Pyrazolo[1,5-a]pyrimidines
Alternative Parents	Piperidinecarboxamides Pyrimidinecarboxamides Dialkylarylamines Pyrazole-4-carboxamides Aminopyridines and derivatives Halopyrimidines N-alkylpiperazines Aryl fluorides Imidolactams Tertiary carboxylic acid amides Vinylogous amides Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Oxetanes Azacyclic compounds Dialkyl ethers Oxacyclic compounds Primary amines Carbonyl compounds Hydrocarbon derivatives Organofluorides Organic oxides
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Pyrazolo[1,5-a]pyrimidine - Piperidinecarboxamide - Pyrimidinecarboxamide - Pyrazole-4-carboxamide - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aminopyridine - Halopyrimidine - N-alkylpiperazine - Aryl fluoride - Aryl halide - 1,4-diazinane - Piperazine - Piperidine - Pyridine - Pyrimidine - Imidolactam - Azole - Pyrazole - Vinylogous amide - Tertiary carboxylic acid amide - Heteroaromatic compound - Secondary carboxylic acid amide - Amino acid or derivatives - Tertiary aliphatic amine - Oxetane - Tertiary amine - Carboxamide group - Azacycle - Oxacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxide - Amine - Carbonyl group - Primary amine - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as pyrazolo[1,5-a]pyrimidines. These are aromatic heterocyclic compounds containing a pyrazolo[3,4-d]pyrimidine ring system, which consists of a pyrazole ring fused to and sharing exactly one nitrogen atom with a pyrimidine 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

Product Properties

ALogP	-0.338
HBD Count	2
Rotatable Bond	5

Associated Targets(Human)

ATR Tchem Serine/threonine-protein kinase ATR (0 Activities)

Discover Target: ATR

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

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

Names and Identifiers

Pubchem Sid	504772507
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504772507
IUPAC Name	2-amino-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
INCHI	InChI=1S/C25H29F2N9O3/c26-16-9-30-23-20(22(28)32-36(23)12-16)24(37)31-19-11-29-10-18(27)21(19)34-3-1-15(2-4-34)25(38)35-7-5-33(6-8-35)17-13-39-14-17/h9-12,15,17H,1-8,13-14H2,(H2,28,32)(H,31,37)
InChIKey	QAYHKBLKSXWOEO-UHFFFAOYSA-N
Smiles	C1CN(CCC1C(=O)N2CCN(CC2)C3COC3)C4=C(C=NC=C4NC(=O)C5=C6N=CC(=CN6N=C5N)F)F
Isomeric SMILES	C1CN(CCC1C(=O)N2CCN(CC2)C3COC3)C4=C(C=NC=C4NC(=O)C5=C6N=CC(=CN6N=C5N)F)F
PubChem CID	86720912
Molecular Weight	541.55

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

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

Analytical Chart:

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2 results found

Lot Number	Certificate Type	Date	Item
K2211921	Certificate of Analysis	Aug 22, 2024	V414437
K2211886	Certificate of Analysis	Aug 22, 2024	V414437

Chemical and Physical Properties

Solubility	Solubility (25°C) In vitro DMSO: 15 mg/mL (27.69 mM); Water: Insoluble; Ethanol: Insoluble;
DMSO(mg / mL) Max Solubility	15
DMSO(mM) Max Solubility	27.6982734742868
Water(mg / mL) Max Solubility	＜1
Molecular Weight	541.600 g/mol
XLogP3	0.100
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	5
Exact Mass	541.236 Da
Monoisotopic Mass	541.236 Da
Topological Polar Surface Area	134.000 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	885.000
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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