ISOTHIAZOLIDINONE ANALOG
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Identification
- Generic Name
- ISOTHIAZOLIDINONE ANALOG
- DrugBank Accession Number
- DB08003
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 486.541
Monoisotopic: 486.157305274 - Chemical Formula
- C23H26N4O6S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTyrosine-protein phosphatase non-receptor type 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. 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 dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Dipeptides
- Alternative Parents
- Phenylalanine and derivatives / N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Amphetamines and derivatives / Gamma sultams / Fatty amides / Acetamides / Organosulfonic acids and derivatives / Secondary carboxylic acid amides / Primary carboxylic acid amides show 6 more
- Substituents
- Acetamide / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Amphetamine or derivatives / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group show 21 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- UILYPHAKDBTKQV-UFYCRDLUSA-N
- InChI
- InChI=1S/C23H26N4O6S/c1-14(28)25-19(12-15-5-3-2-4-6-15)23(31)26-18(22(24)30)11-16-7-9-17(10-8-16)20-13-21(29)27-34(20,32)33/h2-10,18-20H,11-13H2,1H3,(H2,24,30)(H,25,28)(H,26,31)(H,27,29)/t18-,19-,20-/m0/s1
- IUPAC Name
- (2S)-N-[(1S)-1-carbamoyl-2-{4-[(5S)-1,1,3-trioxo-1lambda6,2-thiazolidin-5-yl]phenyl}ethyl]-2-acetamido-3-phenylpropanamide
- SMILES
- [H][C@@](CC1=CC=C(C=C1)[C@]1([H])CC(=O)NS1(=O)=O)(NC(=O)[C@]([H])(CC1=CC=CC=C1)NC(C)=O)C(N)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9547915
- PubChem Substance
- 99444474
- ChemSpider
- 7826852
- BindingDB
- 13465
- ChEMBL
- CHEMBL382311
- ZINC
- ZINC000013674403
- PDBe Ligand
- IZD
- PDB Entries
- 2cm7
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 0.0431 mg/mL ALOGPS logP 0.46 ALOGPS logP -0.28 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 3.96 Chemaxon pKa (Strongest Basic) -1.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 164.53 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 122.54 m3·mol-1 Chemaxon Polarizability 48.96 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9963 Blood Brain Barrier + 0.7991 Caco-2 permeable - 0.7419 P-glycoprotein substrate Substrate 0.5299 P-glycoprotein inhibitor I Non-inhibitor 0.8913 P-glycoprotein inhibitor II Non-inhibitor 0.9974 Renal organic cation transporter Non-inhibitor 0.9273 CYP450 2C9 substrate Non-substrate 0.7069 CYP450 2D6 substrate Non-substrate 0.8326 CYP450 3A4 substrate Non-substrate 0.607 CYP450 1A2 substrate Non-inhibitor 0.8783 CYP450 2C9 inhibitor Non-inhibitor 0.8107 CYP450 2D6 inhibitor Non-inhibitor 0.9048 CYP450 2C19 inhibitor Non-inhibitor 0.8146 CYP450 3A4 inhibitor Non-inhibitor 0.6843 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.867 Ames test Non AMES toxic 0.7083 Carcinogenicity Non-carcinogens 0.6838 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.3549 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9899 hERG inhibition (predictor II) Non-inhibitor 0.9119
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0005-0030900000-127b670f945a4d513250 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00y3-0011900000-6f7640dc63ff529b6bee Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0fl3-2922500000-d2bd78af41955d2b97be Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9454800000-a366c644d72fe6112f25 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0007-7901100000-8be31615ac49ef3b055a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9230000000-c86106d9e65e331c2887 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]- 202.5591 predictedDeepCCS 1.0 (2019) [M+H]+ 204.4344 predictedDeepCCS 1.0 (2019) [M+Na]+ 210.0402 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Tyrosine-protein phosphatase which acts as a regulator of endoplasmic reticulum unfolded protein response. Mediates dephosphorylation of EIF2AK3/PERK; inactivating the protein kinase activity of EI...
- Gene Name
- PTPN1
- Uniprot ID
- P18031
- Uniprot Name
- Tyrosine-protein phosphatase non-receptor type 1
- Molecular Weight
- 49966.44 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 21:27 / Updated at June 12, 2020 16:52