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Home Other Building Blocks MK-4827 (R-enantioMer)

MK-4827 (R-enantioMer)

CAS No.:
1038915-58-0
Catalog Number:
AG0097H5
Molecular Formula:
C19H20N4O
Molecular Weight:
320.3883
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Product Description
Catalog Number:
AG0097H5
Chemical Name:
MK-4827 (R-enantioMer)
CAS Number:
1038915-58-0
Molecular Formula:
C19H20N4O
Molecular Weight:
320.3883
MDL Number:
MFCD28385806
IUPAC Name:
2-[4-[(3R)-piperidin-3-yl]phenyl]indazole-7-carboxamide
InChI:
InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m0/s1
InChI Key:
PCHKPVIQAHNQLW-AWEZNQCLSA-N
SMILES:
NC(=O)c1cccc2c1nn(c2)c1ccc(cc1)[C@H]1CCCNC1
Properties
Complexity:
449  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
1  
Defined Bond Stereocenter Count:
0
Exact Mass:
320.164g/mol
Formal Charge:
0
Heavy Atom Count:
24  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
320.396g/mol
Monoisotopic Mass:
320.164g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
72.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2  
Literature
Title Journal
Discovery of 2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide (MK-4827): a novel oral poly(ADP-ribose)polymerase (PARP) inhibitor efficacious in BRCA-1 and -2 mutant tumors. Journal of medicinal chemistry 20091126
Properties