Calpain Inhibitor I - CAS 110044-82-1
Catalog: |
BB002586 |
Product Name: |
Calpain Inhibitor I |
CAS: |
110044-82-1 |
Synonyms: |
(S)-N-Acetyl-L-leucyl-N-(1-formylpentyl)-L-leucinamide; ALLN; ALLnL; CI-1 (peptide); Calp I; Calpain inhibitor I; MG 101; (S)-N-Acetyl-L-leucinyl-L-leucinyl-L-norleucinal; MG-101 |
IUPAC Name: | (2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]pentanamide |
Description: | MG-101, also known as Calpain Inhibitor I and ALLN, is a calpain inhibitor (IC50 = 0.09 μM) that activates p53-dependent apoptosis in tumor cell lines. Activities of MG-101 includes: (1) reduce colon injury caused by dinitrobenzene sulphonic acid, (2) overcome acquired resistance to TRAIL, (3) protect against atractyloside-induced toxicity. (4). reduce colon injury caused by dinitrobenzene sulphonic acid. |
Molecular Weight: | 383.52 |
Molecular Formula: | C20H37N3O4 |
Canonical SMILES: | CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C |
InChI: | InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1 |
InChI Key: | FMYKJLXRRQTBOR-BZSNNMDCSA-N |
Boiling Point: | 632.2 ℃ at 760 mmHg |
Melting Point: | 138-142 ℃ (subl.) |
Purity: | 98 % |
Density: | 1.02 g/cm3 |
Solubility: | Soluble in DMSO, Methanol |
Appearance: | Off-white solid |
Storage: | Store at -20 ℃ |
MDL: | MFCD00065505 |
LogP: | 3.11470 |
Publication Number | Title | Priority Date |
WO-2019226858-A1 | Compositions and methods for the treatment of muscle contractures | 20180524 |
EP-3801581-A1 | Compositions and methods for the treatment of muscle contractures | 20180524 |
WO-2019170930-A1 | Treatment for spinal muscular atrophy | 20180309 |
US-2019314508-A1 | P53 degradation inducing molecule and pharmaceutical composition | 20161115 |
WO-2018092723-A1 | Ras PROTEIN DEGRADATION INDUCING MOLECULE AND PHARMACEUTICAL COMPOSITION | 20161115 |
PMID | Publication Date | Title | Journal |
27481217 | 20160715 | Iron overload-induced calcium signals modulate mitochondrial fragmentation in HT-22 hippocampal neuron cells | Toxicology |
23791076 | 20130801 | Vialinin A is a ubiquitin-specific peptidase inhibitor | Bioorganic & medicinal chemistry letters |
23357632 | 20130301 | Anti-malarial activity of new N-acetyl-L-leucyl-L-leucyl-L-norleucinal (ALLN) derivatives against Plasmodium falciparum | Bioorganic & medicinal chemistry letters |
22575511 | 20120622 | Calpain inhibitors exhibit matrix metalloproteinase-2 inhibitory activity | Biochemical and biophysical research communications |
22307796 | 20120601 | Degradation of mouse NTE-related esterase by macroautophagy and the proteasome | Molecular biology reports |
Complexity: | 492 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 3 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 383.27840667 |
Formal Charge: | 0 |
Heavy Atom Count: | 27 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 3 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 383.27840667 |
Rotatable Bond Count: | 13 |
Topological Polar Surface Area: | 104 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3 |
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