N-(dibenzo[b,d]thiophen-3-ylsulfonyl)-L-valine
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Identification
- Generic Name
- N-(dibenzo[b,d]thiophen-3-ylsulfonyl)-L-valine
- DrugBank Accession Number
- DB07683
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 363.451
Monoisotopic: 363.059899417 - Chemical Formula
- C17H17NO4S2
- 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
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMacrophage metalloelastase 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 valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine 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
- Valine and derivatives
- Alternative Parents
- Dibenzothiophenes / 1-benzothiophenes / Organosulfonamides / Benzenoids / Thiophenes / Heteroaromatic compounds / Aminosulfonyl compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds show 4 more
- Substituents
- 1-benzothiophene / Aminosulfonyl compound / Aromatic heteropolycyclic compound / Benzenoid / Benzothiophene / Carbonyl group / Carboxylic acid / Dibenzothiophene / Heteroaromatic compound / Hydrocarbon derivative show 15 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- RZWYSEXQXOXWKA-INIZCTEOSA-N
- InChI
- InChI=1S/C17H17NO4S2/c1-10(2)16(17(19)20)18-24(21,22)11-7-8-13-12-5-3-4-6-14(12)23-15(13)9-11/h3-10,16,18H,1-2H3,(H,19,20)/t16-/m0/s1
- IUPAC Name
- (2S)-3-methyl-2-{8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaene-5-sulfonamido}butanoic acid
- SMILES
- [H][C@](NS(=O)(=O)C1=CC2=C(C=C1)C1=CC=CC=C1S2)(C(C)C)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24794392
- PubChem Substance
- 99444154
- ChemSpider
- 25057926
- ZINC
- ZINC000053683149
- PDBe Ligand
- DSV
- PDB Entries
- 2k2g
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 0.00859 mg/mL ALOGPS logP 2.48 ALOGPS logP 3.71 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 3.97 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 83.47 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 92.26 m3·mol-1 Chemaxon Polarizability 36.95 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 + 0.9851 Blood Brain Barrier + 0.5349 Caco-2 permeable - 0.6397 P-glycoprotein substrate Non-substrate 0.6649 P-glycoprotein inhibitor I Non-inhibitor 0.9127 P-glycoprotein inhibitor II Non-inhibitor 0.8932 Renal organic cation transporter Non-inhibitor 0.9353 CYP450 2C9 substrate Non-substrate 0.563 CYP450 2D6 substrate Non-substrate 0.8275 CYP450 3A4 substrate Non-substrate 0.6304 CYP450 1A2 substrate Non-inhibitor 0.6175 CYP450 2C9 inhibitor Non-inhibitor 0.5792 CYP450 2D6 inhibitor Non-inhibitor 0.8948 CYP450 2C19 inhibitor Non-inhibitor 0.7051 CYP450 3A4 inhibitor Non-inhibitor 0.7705 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6897 Ames test Non AMES toxic 0.6947 Carcinogenicity Non-carcinogens 0.6468 Biodegradation Not ready biodegradable 0.9962 Rat acute toxicity 2.3229 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9903 hERG inhibition (predictor II) Non-inhibitor 0.8755
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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1. DetailsMacrophage metalloelastase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- May be involved in tissue injury and remodeling. Has significant elastolytic activity. Can accept large and small amino acids at the P1' site, but has a preference for leucine. Aromatic or hydropho...
- Gene Name
- MMP12
- Uniprot ID
- P39900
- Uniprot Name
- Macrophage metalloelastase
- Molecular Weight
- 54001.175 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 21:24 / Updated at June 12, 2020 16:52