Identification
- Generic Name
- A Disubstituted Succinyl Caprolactam Hydroxymate Mmp3inhibitor
- DrugBank Accession Number
- DB02090
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for A Disubstituted Succinyl Caprolactam Hydroxymate Mmp3inhibitor (DB02090)
- Weight
- Average: 415.5243
Monoisotopic: 415.268235931 - Chemical Formula
- C20H37N3O6
- 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 UStromelysin-1 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 n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- N-acyl-alpha amino acids and derivatives
- Alternative Parents
- Caprolactams / Azepanes / N-acyl amines / Tertiary carboxylic acid amides / Secondary carboxylic acid amides / Hydroxamic acids / Dialkyl ethers / Azacyclic compounds / Primary alcohols / Organopnictogen compounds show 4 more
- Substituents
- Alcohol / Aliphatic heteromonocyclic compound / Azacycle / Azepane / Caprolactam / Carbonyl group / Carboxamide group / Dialkyl ether / Ether / Fatty acyl show 16 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JLEGVELHGVWFGG-BBWFWOEESA-N
- InChI
- InChI=1S/C20H37N3O6/c1-14(2)13-16(15(7-6-11-24)19(26)22-28)18(25)21-17-8-4-5-9-23(20(17)27)10-12-29-3/h14-17,24,28H,4-13H2,1-3H3,(H,21,25)(H,22,26)/t15-,16+,17-/m0/s1
- IUPAC Name
- (2S,3R)-N-hydroxy-2-(3-hydroxypropyl)-N'-[(3S)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)butanediamide
- SMILES
- [H][C@@](CCCO)(C(=O)NO)[C@@]([H])(CC(C)C)C(=O)N[C@@]1([H])CCCCN(CCOC)C1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 17754156
- PubChem Substance
- 46508659
- ChemSpider
- 16744190
- ZINC
- ZINC000033821511
- PDBe Ligand
- S80
- PDB Entries
- 1biw
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 4.58 mg/mL ALOGPS logP 0.76 ALOGPS logP 0.056 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 8.86 Chemaxon pKa (Strongest Basic) -0.39 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 128.2 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 108.5 m3·mol-1 Chemaxon Polarizability 44.53 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 + 0.7248 Blood Brain Barrier - 0.5411 Caco-2 permeable - 0.6697 P-glycoprotein substrate Substrate 0.8321 P-glycoprotein inhibitor I Inhibitor 0.7127 P-glycoprotein inhibitor II Non-inhibitor 0.7434 Renal organic cation transporter Non-inhibitor 0.924 CYP450 2C9 substrate Non-substrate 0.8399 CYP450 2D6 substrate Non-substrate 0.8042 CYP450 3A4 substrate Substrate 0.6233 CYP450 1A2 substrate Non-inhibitor 0.9005 CYP450 2C9 inhibitor Non-inhibitor 0.847 CYP450 2D6 inhibitor Non-inhibitor 0.8892 CYP450 2C19 inhibitor Non-inhibitor 0.8383 CYP450 3A4 inhibitor Non-inhibitor 0.8748 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9974 Ames test Non AMES toxic 0.6617 Carcinogenicity Non-carcinogens 0.8048 Biodegradation Not ready biodegradable 0.9178 Rat acute toxicity 2.4682 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9753 hERG inhibition (predictor II) Non-inhibitor 0.5638
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
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Can degrade fibronectin, laminin, gelatins of type I, III, IV, and V; collagens III, IV, X, and IX, and cartilage proteoglycans. Activates procollagenase.
- Gene Name
- MMP3
- Uniprot ID
- P08254
- Uniprot Name
- Stromelysin-1
- Molecular Weight
- 53976.84 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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