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AT406

CAS No.:
1071992-99-8
Catalog Number:
AG008WIY
Molecular Formula:
C32H43N5O4
Molecular Weight:
561.7149
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1mg
≥95%
1 week
United States
$119
- +
5mg
≥95%
1 week
United States
$283
- +
10mg
≥95%
1 week
United States
$473
- +
Product Description
Catalog Number:
AG008WIY
Chemical Name:
AT406
CAS Number:
1071992-99-8
Molecular Formula:
C32H43N5O4
Molecular Weight:
561.7149
MDL Number:
MFCD22124467
IUPAC Name:
(5S,8S,10aR)-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
InChI:
InChI=1S/C32H43N5O4/c1-21(2)19-28(38)36-18-17-25-15-16-27(37(25)32(41)26(20-36)34-30(39)22(3)33-4)31(40)35-29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,21-22,25-27,29,33H,15-20H2,1-4H3,(H,34,39)(H,35,40)/t22-,25+,26-,27-/m0/s1
InChI Key:
LSXUTRRVVSPWDZ-MKKUMYSQSA-N
SMILES:
CN[C@H](C(=O)N[C@H]1CN(CC[C@@H]2N(C1=O)[C@@H](CC2)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CC(C)C)C
UNII:
N65WC8PXDD
Properties
Complexity:
896  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
4  
Defined Bond Stereocenter Count:
0
Exact Mass:
561.332g/mol
Formal Charge:
0
Heavy Atom Count:
41  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
3  
Isotope Atom Count:
0
Molecular Weight:
561.727g/mol
Monoisotopic Mass:
561.332g/mol
Rotatable Bond Count:
9  
Topological Polar Surface Area:
111A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1  
Literature
Title Journal
A potent and orally active antagonist (SM-406/AT-406) of multiple inhibitor of apoptosis proteins (IAPs) in clinical development for cancer treatment. Journal of medicinal chemistry 20110428
Mechanisms of drug sensitization to TRA-8, an agonistic death receptor 5 antibody, involve modulation of the intrinsic apoptotic pathway in human breast cancer cells. Molecular cancer research : MCR 20110401
Properties