Identification
- Generic Name
- acetylleucyl-leucyl-norleucinal
- DrugBank Accession Number
- DB07558
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for acetylleucyl-leucyl-norleucinal (DB07558)
- Weight
- Average: 383.5255
Monoisotopic: 383.278406687 - Chemical Formula
- C20H37N3O4
- Synonyms
- Ac-Leu-leu-nle-al
- Acetyl-leucyl-leucyl-norleucine-aldehyde
- Acetylleucyl-leucyl-norleucinal
- N-Ac-Leu-leu-norleucinal
- N-acetylleucylleucylnorleucinal
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UProteasome subunit alpha type-7 Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Dipeptides
- Alternative Parents
- Leucine and derivatives / N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / N-acyl amines / Acetamides / Secondary carboxylic acid amides / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives show 1 more
- Substituents
- Acetamide / Aldehyde / Aliphatic acyclic compound / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Carbonyl group / Carboxamide group / Fatty acyl / Fatty amide show 12 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- tripeptide, aldehyde (CHEBI:2423)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 110044-82-1
- InChI Key
- FMYKJLXRRQTBOR-BZSNNMDCSA-N
- 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
- IUPAC Name
- (2S)-2-[(2S)-2-acetamido-4-methylpentanamido]-4-methyl-N-[(2S)-1-oxohexan-2-yl]pentanamide
- SMILES
- [H]C(=O)[C@H](CCCC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O
References
- General References
- Not Available
- External Links
- KEGG Compound
- C11306
- PubChem Compound
- 443118
- PubChem Substance
- 99444029
- ChemSpider
- 391397
- BindingDB
- 50069792
- ChEBI
- 2423
- ChEMBL
- CHEMBL304784
- ZINC
- ZINC000003826241
- PDBe Ligand
- CIB
- PDB Entries
- 1j2q
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0596 mg/mL ALOGPS logP 2.22 ALOGPS logP 1.93 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 12.49 Chemaxon pKa (Strongest Basic) -1.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 104.37 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 104.68 m3·mol-1 Chemaxon Polarizability 43.29 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8337 Blood Brain Barrier + 0.8532 Caco-2 permeable - 0.6827 P-glycoprotein substrate Substrate 0.6511 P-glycoprotein inhibitor I Non-inhibitor 0.5258 P-glycoprotein inhibitor II Non-inhibitor 0.8997 Renal organic cation transporter Non-inhibitor 0.9645 CYP450 2C9 substrate Non-substrate 0.8369 CYP450 2D6 substrate Non-substrate 0.8131 CYP450 3A4 substrate Non-substrate 0.5558 CYP450 1A2 substrate Non-inhibitor 0.9274 CYP450 2C9 inhibitor Non-inhibitor 0.8865 CYP450 2D6 inhibitor Non-inhibitor 0.9412 CYP450 2C19 inhibitor Non-inhibitor 0.7981 CYP450 3A4 inhibitor Non-inhibitor 0.8259 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9051 Ames test Non AMES toxic 0.9103 Carcinogenicity Non-carcinogens 0.7771 Biodegradation Not ready biodegradable 0.6372 Rat acute toxicity 2.3287 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9941 hERG inhibition (predictor II) Non-inhibitor 0.9725
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-056r-9448000000-c15f1d60a90509901824 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-015c-0119000000-2fef6cb66487ecd2f58b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03e9-0039000000-5bac33392f17a5968024 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01p6-5693000000-1ba4ddce0e633ce3f913 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03xv-4469000000-e17c9ca9b018a081af7a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-06tf-7900000000-e36c9a195823636efb2c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01q9-9710000000-5c9b2c0f3f70b2e8a6de Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 200.69185 predictedDeepCCS 1.0 (2019) [M+H]+ 203.08742 predictedDeepCCS 1.0 (2019) [M+Na]+ 210.1884 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Threonine-type endopeptidase activity
- Specific Function
- The proteasome is a multicatalytic proteinase complex which is characterized by its ability to cleave peptides with Arg, Phe, Tyr, Leu, and Glu adjacent to the leaving group at neutral or slightly ...
- Gene Name
- PSMA7
- Uniprot ID
- O14818
- Uniprot Name
- Proteasome subunit alpha type-7
- Molecular Weight
- 27886.615 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:23 / Updated at June 12, 2020 16:52