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NMS-P118

CAS No.:
1262417-51-5
Catalog Number:
AG009GVK
Molecular Formula:
C20H24F3N3O2
Molecular Weight:
395.4187
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1mg
≥98%
1 week
United States
$97
- +
2mg
99%
1 week
United States
$173
- +
5mg
≥98%
1 week
United States
$239
- +
10mg
≥98%
1 week
United States
$379
- +
25mg
≥98%
1 week
United States
$762
- +
50mg
99%
1 week
United States
$1407
- +
100mg
99%
1 week
United States
$2473
- +
Product Description
Catalog Number:
AG009GVK
Chemical Name:
NMS-P118
CAS Number:
1262417-51-5
Molecular Formula:
C20H24F3N3O2
Molecular Weight:
395.4187
MDL Number:
MFCD30533610
IUPAC Name:
2-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxamide
InChI:
InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
InChI Key:
ARYVAQSYRLZVQD-UHFFFAOYSA-N
SMILES:
Fc1cc2CN(C(=O)c2c(c1)C(=O)N)C1CCN(CC1)C1CCC(CC1)(F)F
Properties
Complexity:
614  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
395.182g/mol
Formal Charge:
0
Heavy Atom Count:
28  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
395.426g/mol
Monoisotopic Mass:
395.182g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
66.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5  
Literature
Title Journal
Discovery of 2-[1-(4,4-Difluorocyclohexyl)piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide (NMS-P118): A Potent, Orally Available, and Highly Selective PARP-1 Inhibitor for Cancer Therapy. Journal of medicinal chemistry 20150910
Properties