CAS 133155-90-5 | Cyclo[(αS,2S)-α-amino-η-oxo-2-oxiraneoctanoyl-L-phenylalanyl-L-phenylalanyl-D-prolyl] | CAS Number 133155-90-5

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133155-90-5 | Cyclo[(αS,2S)-α-amino-η-oxo-2-oxiraneoctanoyl-L-phenylalanyl-L-phenylalanyl-D-prolyl]

CAS No: 133155-90-5 Catalog No: AG0014CR MDL No:

Product Description

Catalog Number:

AG0014CR

Chemical Name:

Cyclo[(αS,2S)-α-amino-η-oxo-2-oxiraneoctanoyl-L-phenylalanyl-L-phenylalanyl-D-prolyl]

CAS Number:

133155-90-5

Molecular Formula:

C33H40N4O6

Molecular Weight:

588.6939

IUPAC Name:

(3S,6S,9S,12R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

InChI:

InChI=1S/C33H40N4O6/c38-28(29-21-43-29)17-9-3-8-15-24-30(39)35-25(19-22-11-4-1-5-12-22)31(40)36-26(20-23-13-6-2-7-14-23)33(42)37-18-10-16-27(37)32(41)34-24/h1-2,4-7,11-14,24-27,29H,3,8-10,15-21H2,(H,34,41)(H,35,39)(H,36,40)/t24-,25-,26-,27+,29-/m0/s1

InChI Key:

LLOKIGWPNVSDGJ-AFBVCZJXSA-N

SMILES:

O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2[C@@H](C(=O)N[C@H]1CCCCCC(=O)[C@@H]1CO1)CCC2

NSC Number:

700657

Properties

Complexity:

1010

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

588.295g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

588.705g/mol

Monoisotopic Mass:

588.295g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

137A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

3.1

Literature

Title	Journal
Design and synthesis of novel hybrid benzamide-peptide histone deacetylase inhibitors.	Bioorganic & medicinal chemistry letters 20090715
Splicing factor SF3b as a target of the antitumor natural product pladienolide.	Nature chemical biology 20070901
Effect of inhibitors of histone deacetylase on the induction of cell differentiation in murine and human erythroleukemia cell lines.	Anti-cancer drugs 20050701
Class II (IIa)-selective histone deacetylase inhibitors. 1. Synthesis and biological evaluation of novel (aryloxopropenyl)pyrrolyl hydroxyamides.	Journal of medicinal chemistry 20050505
Antiproliferative and phenotype-transforming antitumor agents derived from cysteine.	Journal of medicinal chemistry 20040603
N-hydroxy-3-phenyl-2-propenamides as novel inhibitors of human histone deacetylase with in vivo antitumor activity: discovery of (2E)-N-hydroxy-3-[4-[[(2-hydroxyethyl)[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-2-propenamide (NVP-LAQ824).	Journal of medicinal chemistry 20031009
Inhibitors of human histone deacetylase: synthesis and enzyme and cellular activity of straight chain hydroxamates.	Journal of medicinal chemistry 20020214
3-(4-aroyl-1H-pyrrol-2-yl)-N-hydroxy-2-propenamides, a new class of synthetic histone deacetylase inhibitors.	Journal of medicinal chemistry 20010621