Identification
- Generic Name
- CARBOBENZYLOXY-(L)-LEUCINYL-(L)LEUCINYL METHOXYMETHYLKETONE
- DrugBank Accession Number
- DB08526
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for CARBOBENZYLOXY-(L)-LEUCINYL-(L)LEUCINYL METHOXYMETHYLKETONE (DB08526)
- Weight
- Average: 408.5316
Monoisotopic: 408.262422272 - Chemical Formula
- C22H36N2O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPro-cathepsin H 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.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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as leucine and derivatives. These are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Leucine and derivatives
- Alternative Parents
- Alpha amino acid amides / Benzyloxycarbonyls / N-acyl amines / Carbamate esters / Secondary carboxylic acid amides / Secondary alcohols / Organic carbonic acids and derivatives / Dialkyl ethers / Organopnictogen compounds / Organonitrogen compounds show 3 more
- Substituents
- Alcohol / Alpha-amino acid amide / Aromatic homomonocyclic compound / Benzenoid / Benzyloxycarbonyl / Carbamic acid ester / Carbonic acid derivative / Carbonyl group / Carboxamide group / Dialkyl ether show 15 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- LHCNZPLAATYYPI-SLFFLAALSA-N
- InChI
- InChI=1S/C22H36N2O5/c1-15(2)11-18(20(25)14-28-5)23-21(26)19(12-16(3)4)24-22(27)29-13-17-9-7-6-8-10-17/h6-10,15-16,18-20,25H,11-14H2,1-5H3,(H,23,26)(H,24,27)/t18-,19-,20+/m0/s1
- IUPAC Name
- benzyl N-[(1S)-1-{[(2S,3S)-2-hydroxy-1-methoxy-5-methylhexan-3-yl]carbamoyl}-3-methylbutyl]carbamate
- SMILES
- [H][C@@](O)(COC)[C@]([H])(CC(C)C)NC(=O)[C@]([H])(CC(C)C)NC(=O)OCC1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5289332
- PubChem Substance
- 99444997
- ChemSpider
- 4451322
- ZINC
- ZINC000033821514
- PDBe Ligand
- SBA
- PDB Entries
- 1bqi
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 0.0393 mg/mL ALOGPS logP 2.26 ALOGPS logP 3.25 ChemAxon logS -4 ALOGPS pKa (Strongest Acidic) 13.38 ChemAxon pKa (Strongest Basic) -2.8 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 4 ChemAxon Hydrogen Donor Count 3 ChemAxon Polar Surface Area 96.89 Å2 ChemAxon Rotatable Bond Count 13 ChemAxon Refractivity 111.67 m3·mol-1 ChemAxon Polarizability 46.19 Å3 ChemAxon Number of Rings 1 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 + 0.8673 Blood Brain Barrier - 0.843 Caco-2 permeable - 0.7544 P-glycoprotein substrate Substrate 0.7334 P-glycoprotein inhibitor I Inhibitor 0.5062 P-glycoprotein inhibitor II Non-inhibitor 0.8327 Renal organic cation transporter Non-inhibitor 0.9582 CYP450 2C9 substrate Non-substrate 0.8471 CYP450 2D6 substrate Non-substrate 0.7753 CYP450 3A4 substrate Non-substrate 0.5142 CYP450 1A2 substrate Non-inhibitor 0.74 CYP450 2C9 inhibitor Non-inhibitor 0.8193 CYP450 2D6 inhibitor Non-inhibitor 0.9159 CYP450 2C19 inhibitor Non-inhibitor 0.7258 CYP450 3A4 inhibitor Non-inhibitor 0.7311 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9715 Ames test Non AMES toxic 0.7933 Carcinogenicity Non-carcinogens 0.8882 Biodegradation Not ready biodegradable 0.8649 Rat acute toxicity 2.3224 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9804 hERG inhibition (predictor II) Non-inhibitor 0.8582
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Thyroid hormone binding
- Specific Function
- Important for the overall degradation of proteins in lysosomes.
- Gene Name
- CTSH
- Uniprot ID
- P09668
- Uniprot Name
- Pro-cathepsin H
- Molecular Weight
- 37393.43 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 21:32 / Updated at June 12, 2020 16:52