Identification
- Generic Name
- (2S)-4-METHYL-2-(3-PHENYLTHIOUREIDO)-N-((3S)-TETRAHYDRO-2-HYDROXY-3-FURANYL)PENTANAMIDE
- DrugBank Accession Number
- DB07627
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (2S)-4-METHYL-2-(3-PHENYLTHIOUREIDO)-N-((3S)-TETRAHYDRO-2-HYDROXY-3-FURANYL)PENTANAMIDE (DB07627)
- Weight
- Average: 351.464
Monoisotopic: 351.161662371 - Chemical Formula
- C17H25N3O3S
- 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 UCalpain-1 catalytic subunit 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 leucine and derivatives. These are compounds containing leucine or a derivative thereof resulting from reaction of leucine 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
- Leucine and derivatives
- Alternative Parents
- Alpha amino acid amides / N-phenylthioureas / N-acyl amines / Tetrahydrofurans / Thioureas / Secondary carboxylic acid amides / Hemiacetals / Oxacyclic compounds / Organopnictogen compounds / Organonitrogen compounds show 3 more
- Substituents
- Alpha-amino acid amide / Aromatic heteromonocyclic compound / Benzenoid / Carbonyl group / Carboxamide group / Fatty acyl / Fatty amide / Hemiacetal / Hydrocarbon derivative / Leucine or derivatives show 15 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- ureas, L-leucine derivative, monohydroxytetrahydrofuran (CHEBI:41825)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- DBPWWBMTZYJGGV-KKUMJFAQSA-N
- InChI
- InChI=1S/C17H25N3O3S/c1-11(2)8-14(16(22)18-13-9-15(21)23-10-13)20-17(24)19-12-6-4-3-5-7-12/h3-7,11,13-15,21H,8-10H2,1-2H3,(H,18,22)(H2,19,20,24)/t13-,14-,15-/m0/s1
- IUPAC Name
- (2S)-N-[(3S,5S)-5-hydroxyoxolan-3-yl]-4-methyl-2-[(phenylcarbamothioyl)amino]pentanamide
- SMILES
- [H][C@@](CC(C)C)(NC(=S)NC1=CC=CC=C1)C(=O)N[C@]1([H])CO[C@]([H])(O)C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6857711
- PubChem Substance
- 99444098
- ZINC
- ZINC000038475962
- PDBe Ligand
- D5G
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 0.0375 mg/mL ALOGPS logP 1.38 ALOGPS logP 2.46 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 12.35 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 82.62 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 97.68 m3·mol-1 Chemaxon Polarizability 37.96 Å3 Chemaxon Number of Rings 2 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 + 0.5474 Blood Brain Barrier - 0.7784 Caco-2 permeable - 0.6824 P-glycoprotein substrate Substrate 0.5375 P-glycoprotein inhibitor I Non-inhibitor 0.8863 P-glycoprotein inhibitor II Non-inhibitor 0.9959 Renal organic cation transporter Non-inhibitor 0.9563 CYP450 2C9 substrate Non-substrate 0.5717 CYP450 2D6 substrate Non-substrate 0.7783 CYP450 3A4 substrate Non-substrate 0.5813 CYP450 1A2 substrate Non-inhibitor 0.7361 CYP450 2C9 inhibitor Non-inhibitor 0.6746 CYP450 2D6 inhibitor Non-inhibitor 0.8944 CYP450 2C19 inhibitor Non-inhibitor 0.6394 CYP450 3A4 inhibitor Non-inhibitor 0.8295 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8299 Ames test Non AMES toxic 0.7163 Carcinogenicity Non-carcinogens 0.9078 Biodegradation Not ready biodegradable 0.906 Rat acute toxicity 2.3821 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.989 hERG inhibition (predictor II) Non-inhibitor 0.9212
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
- Calcium-dependent cysteine-type endopeptidase activity
- Specific Function
- Calcium-regulated non-lysosomal thiol-protease which catalyze limited proteolysis of substrates involved in cytoskeletal remodeling and signal transduction.
- Gene Name
- CAPN1
- Uniprot ID
- P07384
- Uniprot Name
- Calpain-1 catalytic subunit
- Molecular Weight
- 81889.325 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