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1260251-31-7 | Propanamide, N,N'-[(6,6'-difluoro[2,2'-bi-1H-indole]-3,3'-diyl)bis[methylene[(2R,4S)-4-hydroxy-2,1-pyrrolidinediyl][(1S)-1-ethyl-2-oxo-2,1-ethanediyl]]]bis[2-(methylamino)-, (2S,2'S)-
CAS No: 1260251-31-7 Catalog No: AG000QRV MDL No:MFCD25976869
Product Description
Catalog Number:
AG000QRV
Chemical Name:
Propanamide, N,N'-[(6,6'-difluoro[2,2'-bi-1H-indole]-3,3'-diyl)bis[methylene[(2R,4S)-4-hydroxy-2,1-pyrrolidinediyl][(1S)-1-ethyl-2-oxo-2,1-ethanediyl]]]bis[2-(methylamino)-, (2S,2'S)-
CAS Number:
1260251-31-7
Molecular Formula:
C42H56F2N8O6
Molecular Weight:
806.9408
MDL Number:
MFCD25976869
IUPAC Name:
(2S)-N-[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
InChI:
InChI=1S/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-27(53)15-25(51)17-31-29-11-9-23(43)13-35(29)47-37(31)38-32(30-12-10-24(44)14-36(30)48-38)18-26-16-28(54)20-52(26)42(58)34(8-2)50-40(56)22(4)46-6/h9-14,21-22,25-28,33-34,45-48,53-54H,7-8,15-20H2,1-6H3,(H,49,55)(H,50,56)/t21-,22-,25-,26-,27-,28-,33-,34-/m0/s1
InChI Key:
PKWRMUKBEYJEIX-DXXQBUJASA-N
SMILES:
CC[C@@H](C(=O)N1C[C@H](C[C@H]1Cc1c([nH]c2c1ccc(c2)F)c1[nH]c2c(c1C[C@@H]1C[C@@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC)C)CC)O)ccc(c2)F)O)NC(=O)[C@@H](NC)C
UNII:
6O4Z07B57R
Properties
Complexity:
1350
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
806.429g/mol
Formal Charge:
0
Heavy Atom Count:
58
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
8
Isotope Atom Count:
0
Molecular Weight:
806.957g/mol
Monoisotopic Mass:
806.429g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
195A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
Literature
| Title | Journal |
|---|---|
| Birinapant (TL32711), a bivalent SMAC mimetic, targets TRAF2-associated cIAPs, abrogates TNF-induced NF-κB activation, and is active in patient-derived xenograft models. | Molecular cancer therapeutics 20140401 |
| Molecular pathways: targeting inhibitor of apoptosis proteins in cancer--from molecular mechanism to therapeutic application. | Clinical cancer research : an official journal of the American Association for Cancer Research 20140115 |
| The novel SMAC mimetic birinapant exhibits potent activity against human melanoma cells. | Clinical cancer research : an official journal of the American Association for Cancer Research 20130401 |
| Smac mimetic Birinapant induces apoptosis and enhances TRAIL potency in inflammatory breast cancer cells in an IAP-dependent and TNF-α-independent mechanism. | Breast cancer research and treatment 20130101 |
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