1-Benzyl-3-(4-Methoxy-Benzenesulfonyl)-6-Oxo-Hexahydro-Pyrimidine-4-Carboxylic Acid Hydroxyamide
Identification
- Name
- 1-Benzyl-3-(4-Methoxy-Benzenesulfonyl)-6-Oxo-Hexahydro-Pyrimidine-4-Carboxylic Acid Hydroxyamide
- Accession Number
- DB04140
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 1-Benzyl-3-(4-Methoxy-Benzenesulfonyl)-6-Oxo-Hexahydro-Pyrimidine-4-Carboxylic Acid Hydroxyamide (DB04140)
- Weight
- Average: 419.452
Monoisotopic: 419.115106109 - Chemical Formula
- C19H21N3O6S
- Synonyms
- Not Available
Pharmacology
- Indication
- Not Available
- Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More- 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
Learn about our commercial Adverse Effects data.
Learn More- Toxicity
- Not Available
- Affected organisms
- 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 alpha amino acid amides. These are amide derivatives of alpha amino acids.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Alpha amino acid amides
- Alternative Parents
- Benzenesulfonamides / Benzenesulfonyl compounds / Phenoxy compounds / Anisoles / Methoxybenzenes / Alkyl aryl ethers / Organosulfonamides / Diazinanes / Tertiary carboxylic acid amides / Sulfonyls show 8 more
- Substituents
- 1,3-diazinane / Alkyl aryl ether / Alpha-amino acid amide / Anisole / Aromatic heteromonocyclic compound / Azacycle / Benzenesulfonamide / Benzenesulfonyl group / Benzenoid / Carbonyl group show 22 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- sulfonamide, hydroxamic acid, pyrimidinecarboxamide (CHEBI:41046)
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- SUSMVCKSLVPRCL-QGZVFWFLSA-N
- InChI
- InChI=1S/C19H21N3O6S/c1-28-15-7-9-16(10-8-15)29(26,27)22-13-21(12-14-5-3-2-4-6-14)18(23)11-17(22)19(24)20-25/h2-10,17,25H,11-13H2,1H3,(H,20,24)/t17-/m1/s1
- IUPAC Name
- (4R)-1-benzyl-N-hydroxy-3-(4-methoxybenzenesulfonyl)-6-oxo-1,3-diazinane-4-carboxamide
- SMILES
- [H][C@@]1(CC(=O)N(CC2=CC=CC=C2)CN1S(=O)(=O)C1=CC=C(OC)C=C1)C(=O)NO
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445018
- PubChem Substance
- 46505586
- ChemSpider
- 392779
- BindingDB
- 50098918
- ChEMBL
- CHEMBL7390
- ZINC
- ZINC000003821510
- PDBe Ligand
- BBH
- PDB Entries
- 1d8m / 1g05
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 0.195 mg/mL ALOGPS logP 0.93 ALOGPS logP 0.77 ChemAxon logS -3.3 ALOGPS pKa (Strongest Acidic) 8.71 ChemAxon pKa (Strongest Basic) -2.8 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 6 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 116.25 Å2 ChemAxon Rotatable Bond Count 5 ChemAxon Refractivity 103.74 m3·mol-1 ChemAxon Polarizability 41.1 Å3 ChemAxon Number of Rings 3 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 + 0.8984 Blood Brain Barrier - 0.7645 Caco-2 permeable - 0.6851 P-glycoprotein substrate Substrate 0.7492 P-glycoprotein inhibitor I Inhibitor 0.5739 P-glycoprotein inhibitor II Non-inhibitor 0.6812 Renal organic cation transporter Non-inhibitor 0.7468 CYP450 2C9 substrate Non-substrate 0.6571 CYP450 2D6 substrate Non-substrate 0.7996 CYP450 3A4 substrate Substrate 0.5486 CYP450 1A2 substrate Non-inhibitor 0.8207 CYP450 2C9 inhibitor Non-inhibitor 0.7154 CYP450 2D6 inhibitor Non-inhibitor 0.8441 CYP450 2C19 inhibitor Non-inhibitor 0.7045 CYP450 3A4 inhibitor Non-inhibitor 0.5649 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8669 Ames test Non AMES toxic 0.6055 Carcinogenicity Non-carcinogens 0.6698 Biodegradation Not ready biodegradable 0.9765 Rat acute toxicity 2.4777 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9086 hERG inhibition (predictor II) Inhibitor 0.6062
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
- 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. [PubMed:17139284]
- 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. [PubMed:17016423]
- 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. [PubMed:10592235]
Drug created on June 13, 2005 07:24 / Updated on June 12, 2020 10:52