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1232416-25-9 | 2-Pyrazinamine, 3-[3-[4-[(methylamino)methyl]phenyl]-5-isoxazolyl]-5-[4-[(1-methylethyl)sulfonyl]phenyl]-
CAS No: 1232416-25-9 Catalog No: AG000K80 MDL No:MFCD27976794
Product Description
Catalog Number:
AG000K80
Chemical Name:
2-Pyrazinamine, 3-[3-[4-[(methylamino)methyl]phenyl]-5-isoxazolyl]-5-[4-[(1-methylethyl)sulfonyl]phenyl]-
CAS Number:
1232416-25-9
Molecular Formula:
C24H25N5O3S
Molecular Weight:
463.5520
MDL Number:
MFCD27976794
IUPAC Name:
3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
InChI:
InChI=1S/C24H25N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-12,14-15,26H,13H2,1-3H3,(H2,25,27)
InChI Key:
JZCWLJDSIRUGIN-UHFFFAOYSA-N
SMILES:
CNCc1ccc(cc1)c1noc(c1)c1nc(cnc1N)c1ccc(cc1)S(=O)(=O)C(C)C
UNII:
L423PRV3V3
Properties
Complexity:
714
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
463.168g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
463.556g/mol
Monoisotopic Mass:
463.168g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
132A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
Literature
| Title | Journal |
|---|---|
| ATR inhibitors VE-821 and VX-970 sensitize cancer cells to topoisomerase i inhibitors by disabling DNA replication initiation and fork elongation responses. | Cancer research 20141201 |
| Targeting ATR in vivo using the novel inhibitor VE-822 results in selective sensitization of pancreatic tumors to radiation. | Cell death & disease 20121201 |
| Discovery of potent and selective inhibitors of ataxia telangiectasia mutated and Rad3 related (ATR) protein kinase as potential anticancer agents. | Journal of medicinal chemistry 20110414 |
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