[[1-[N-HYDROXY-ACETAMIDYL]-3-METHYL-BUTYL]-CARBONYL-LEUCINYL]-ALANINE ETHYL ESTER
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Identification
- Generic Name
- [[1-[N-HYDROXY-ACETAMIDYL]-3-METHYL-BUTYL]-CARBONYL-LEUCINYL]-ALANINE ETHYL ESTER
- DrugBank Accession Number
- DB08482
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 401.4977
Monoisotopic: 401.252585867 - Chemical Formula
- C19H35N3O6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism AInterstitial collagenase inhibitorHumans - 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
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- 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 peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Peptides
- Alternative Parents
- Leucine and derivatives / N-acyl-alpha amino acids and derivatives / Alpha amino acid esters / Alpha amino acid amides / Alanine and derivatives / N-acyl amines / Secondary carboxylic acid amides / Hydroxamic acids / Carboxylic acid esters / Monocarboxylic acids and derivatives show 5 more
- Substituents
- Alanine or derivatives / Aliphatic acyclic compound / Alpha peptide / Alpha-amino acid amide / Alpha-amino acid ester / Alpha-amino acid or derivatives / Carbonyl group / Carboxamide group / Carboxylic acid ester / Fatty acyl show 15 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
- XKRONJXEXGFBRZ-ZNMIVQPWSA-N
- InChI
- InChI=1S/C19H35N3O6/c1-7-28-19(26)13(6)20-18(25)15(9-12(4)5)21-17(24)14(8-11(2)3)10-16(23)22-27/h11-15,27H,7-10H2,1-6H3,(H,20,25)(H,21,24)(H,22,23)/t13-,14+,15-/m0/s1
- IUPAC Name
- ethyl (2S)-2-[(2S)-2-[(2R)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)propanamido]-4-methylpentanamido]propanoate
- SMILES
- [H][C@@](C)(NC(=O)[C@]([H])(CC(C)C)NC(=O)[C@]([H])(CC(C)C)CC(=O)NO)C(=O)OCC
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5487313
- PubChem Substance
- 99444953
- ChemSpider
- 4589311
- BindingDB
- 50146631
- ChEMBL
- CHEMBL92608
- ZINC
- ZINC000003801503
- PDBe Ligand
- RO4
- PDB Entries
- 2tcl
Clinical Trials
- Clinical Trials
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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 0.302 mg/mL ALOGPS logP 1.14 ALOGPS logP 1.19 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 8.9 Chemaxon pKa (Strongest Basic) -0.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 133.83 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 103.24 m3·mol-1 Chemaxon Polarizability 43.31 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 + 0.6939 Blood Brain Barrier + 0.5978 Caco-2 permeable - 0.6955 P-glycoprotein substrate Substrate 0.5178 P-glycoprotein inhibitor I Non-inhibitor 0.6496 P-glycoprotein inhibitor II Non-inhibitor 0.9735 Renal organic cation transporter Non-inhibitor 0.98 CYP450 2C9 substrate Non-substrate 0.8865 CYP450 2D6 substrate Non-substrate 0.8226 CYP450 3A4 substrate Non-substrate 0.5239 CYP450 1A2 substrate Non-inhibitor 0.8773 CYP450 2C9 inhibitor Non-inhibitor 0.8698 CYP450 2D6 inhibitor Non-inhibitor 0.908 CYP450 2C19 inhibitor Non-inhibitor 0.797 CYP450 3A4 inhibitor Non-inhibitor 0.8322 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9765 Ames test AMES toxic 0.5265 Carcinogenicity Non-carcinogens 0.6584 Biodegradation Not ready biodegradable 0.8916 Rat acute toxicity 2.4289 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9987 hERG inhibition (predictor II) Non-inhibitor 0.9348
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a6u-4697000000-74b7a6c1e9f225ff9a46 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0zfr-0259700000-4c8703f3c8572c08f6e7 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0ugi-0059200000-3e220749f7f53f896e30 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4l-7595000000-d7789f490cb0742e5965 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0uyj-4189000000-04d50eed9213c6dd0eb6 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00du-9621000000-047ad877cfb766dd2721 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-6954000000-c0796f99fc51880bedb3 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]- 194.93196 predictedDeepCCS 1.0 (2019) [M+H]+ 197.25294 predictedDeepCCS 1.0 (2019) [M+Na]+ 203.16548 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsInterstitial collagenase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Cleaves collagens of types I, II, and III at one site in the helical domain. Also cleaves collagens of types VII and X (PubMed:1645757, PubMed:2153297, PubMed:2557822). In case of HIV infection, interacts and cleaves the secreted viral Tat protein, leading to a decrease in neuronal Tat's mediated neurotoxicity (PubMed:16807369)
- Specific Function
- endopeptidase activity
- Gene Name
- MMP1
- Uniprot ID
- P03956
- Uniprot Name
- Interstitial collagenase
- Molecular Weight
- 54006.61 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at September 15, 2010 21:32 / Updated at August 26, 2024 19:22