N-[1-Hydroxycarboxyethyl-Carbonyl]Leucylamino-2-Methyl-Butane
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Identification
- Generic Name
- N-[1-Hydroxycarboxyethyl-Carbonyl]Leucylamino-2-Methyl-Butane
- DrugBank Accession Number
- DB04126
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 316.3932
Monoisotopic: 316.199822016 - Chemical Formula
- C15H28N2O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCathepsin B Not Available Humans 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. 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
- 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
- N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Short-chain hydroxy acids and derivatives / Beta hydroxy acids and derivatives / Branched fatty acids / Hydroxy fatty acids / N-acyl amines / Secondary carboxylic acid amides / Secondary alcohols / Carboxylic acids show 6 more
- Substituents
- Alcohol / Aliphatic acyclic compound / Alpha-amino acid amide / Beta-hydroxy acid / Branched fatty acid / Carbonyl group / Carboxamide group / Carboxylic acid / Fatty acid / Fatty acyl show 17 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- KBIWEWPGBHKYML-RYUDHWBXSA-N
- InChI
- InChI=1S/C15H28N2O5/c1-9(2)5-6-16-14(21)11(7-10(3)4)17-15(22)12(18)8-13(19)20/h9-12,18H,5-8H2,1-4H3,(H,16,21)(H,17,22)(H,19,20)/t11-,12-/m0/s1
- IUPAC Name
- (3S)-3-hydroxy-3-{[(1S)-3-methyl-1-[(3-methylbutyl)carbamoyl]butyl]carbamoyl}propanoic acid
- SMILES
- [H][C@](O)(CC(O)=O)C(=O)N[C@@]([H])(CC(C)C)C(=O)NCCC(C)C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5288147
- PubChem Substance
- 46505427
- ChemSpider
- 4450373
- ZINC
- ZINC000003874327
- PDBe Ligand
- E6C
- PDB Entries
- 1ito / 1pe6 / 1ppp
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 2.42 mg/mL ALOGPS logP 0.47 ALOGPS logP 0.63 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 4.25 Chemaxon pKa (Strongest Basic) -2.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 115.73 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 80.99 m3·mol-1 Chemaxon Polarizability 34.67 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 - 0.5299 Blood Brain Barrier + 0.5617 Caco-2 permeable - 0.7115 P-glycoprotein substrate Substrate 0.6482 P-glycoprotein inhibitor I Non-inhibitor 0.6498 P-glycoprotein inhibitor II Non-inhibitor 0.8425 Renal organic cation transporter Non-inhibitor 0.955 CYP450 2C9 substrate Non-substrate 0.8356 CYP450 2D6 substrate Non-substrate 0.8072 CYP450 3A4 substrate Non-substrate 0.5429 CYP450 1A2 substrate Non-inhibitor 0.94 CYP450 2C9 inhibitor Non-inhibitor 0.8892 CYP450 2D6 inhibitor Non-inhibitor 0.927 CYP450 2C19 inhibitor Non-inhibitor 0.8703 CYP450 3A4 inhibitor Non-inhibitor 0.9347 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9758 Ames test Non AMES toxic 0.8535 Carcinogenicity Non-carcinogens 0.8842 Biodegradation Ready biodegradable 0.5418 Rat acute toxicity 2.0096 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9952 hERG inhibition (predictor II) Non-inhibitor 0.9674
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0f7a-7390000000-2499dca3e567fd33920c Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-3179000000-894bcea930280c1e5009 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014j-0369000000-c90a504bae9f112e060c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01p9-9550000000-4ca73a885a14b9952651 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000t-6920000000-0a630781b1e7396a51c7 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0w39-9400000000-c76e68da4df356c9e933 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01sl-7900000000-c137dc37904cf788e9c1 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]- 173.80232 predictedDeepCCS 1.0 (2019) [M+H]+ 176.19789 predictedDeepCCS 1.0 (2019) [M+Na]+ 182.52293 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCathepsin B
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Proteoglycan binding
- Specific Function
- Thiol protease which is believed to participate in intracellular degradation and turnover of proteins. Has also been implicated in tumor invasion and metastasis.
- Gene Name
- CTSB
- Uniprot ID
- P07858
- Uniprot Name
- Cathepsin B
- Molecular Weight
- 37821.35 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]
2. DetailsPro-cathepsin H
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52