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VE 822

VE 822 structure

CAS No:
1232416-25-9
Formula:
C24H25N5O3S
Chemical Name:
VE 822
Synonyms:
VE 822;3-[3-[4-[(Methylamino)methyl]phenyl]-5-isoxazolyl]-5-[4-[(1-methylethyl)sulfonyl]phenyl]-2-pyrazinamine;VX970 (VE-822);2-Pyrazinamine, 3-[3-[4-[(methylamino)methyl]phenyl]-5-isoxazolyl]-5-[4-[(1-methylethyl)sulfonyl]phenyl]-;VX970;3-[3-[4-[(Methylamino)methyl]phenyl]-5-isoxazolyl]-5-[4-[(1-methylethyl)sulfonyl]phenyl]-2-pyrazinamine VE-822;VE 822 3-[3-[4-[(Methylamino)methyl]phenyl]-5-isoxazolyl]-5-[4-[(1-methylethyl)sulfonyl]phenyl]-2-pyrazinamine;3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
Categories:
Biochemical Engineering > Inhibitors

Description

3-[3-[4-(methylaminomethyl)phenyl]-5-isoxazolyl]-5-(4-propan-2-ylsulfonylphenyl)-2-pyrazinamine is a sulfonamide.|Berzosertib (VX-970) has been used in trials studying the treatment of Ovarian Neoplasms, Ovarian Serous Tumor, Adult Solid Neoplasm, Advanced Solid Tumor, and Advanced Solid Neoplasm, among others.|Berzosertib is an inhibitor of ataxia telangiectasia and rad3-related (ATR) kinase, a DNA damage response kinase, with potential antineoplastic activity. Upon administration, berzosertib selectively binds to and inhibits ATR kinase activity and prevents ATR-mediated signaling in the ATR-checkpoint kinase 1 (Chk1) signaling pathway. This prevents DNA damage checkpoint activation, disrupts DNA damage repair, and induces tumor cell apoptosis. ATR, a serine/threonine protein kinase upregulated in a variety of cancer cell types, plays a key role in DNA repair, cell cycle progression, and survival; it is activated by DNA damage caused during DNA replication-associated stress.

VE 822 Basic Attributes

Molecular Weight：

463.552

Exact Mass：

463.168

EC Number：

1592732-453-0

UNII：

L423PRV3V3

NCI Thesaurus Code：

C116355

Characteristics

PSA：

132

XLogP3：

2.3

Density：

1.263±0.06 g/cm3(Predicted)

Boiling Point：

674.4±55.0 °C(Predicted)

Drug Information

MeSH Entry Terms：

2-PYRAZINAMINE, 3-(3-(4-((METHYLAMINO)METHYL)PHENYL)-5-ISOXAZOLYL)-5-(4-((1-METHYLETHYL)SULFONYL)PHENYL)-

Computed Properties

Molecular Weight:463.6
XLogP3:2.3
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:8
Rotatable Bond Count:7
Exact Mass:463.16781085
Monoisotopic Mass:463.16781085
Topological Polar Surface Area:132
Heavy Atom Count:33
Complexity:714
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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VE 822

CAS No.: 1232416-25-9

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