(2S)-4-(4-fluorobenzyl)-N-(3-sulfanylpropyl)piperazine-2-carboxamide
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Identification
- Generic Name
- (2S)-4-(4-fluorobenzyl)-N-(3-sulfanylpropyl)piperazine-2-carboxamide
- DrugBank Accession Number
- DB07737
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 311.418
Monoisotopic: 311.146761236 - Chemical Formula
- C15H22FN3OS
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBeta-secretase 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 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
- Piperazine carboxamides / Phenylmethylamines / Benzylamines / Aralkylamines / N-alkylpiperazines / Fluorobenzenes / Aryl fluorides / Trialkylamines / Secondary carboxylic acid amides / Alkylthiols show 7 more
- Substituents
- 1,4-diazinane / Alkylthiol / Alpha-amino acid amide / Amine / Aralkylamine / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid show 26 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
- OYTFYWWLBPDTNS-AWEZNQCLSA-N
- InChI
- InChI=1S/C15H22FN3OS/c16-13-4-2-12(3-5-13)10-19-8-7-17-14(11-19)15(20)18-6-1-9-21/h2-5,14,17,21H,1,6-11H2,(H,18,20)/t14-/m0/s1
- IUPAC Name
- (2S)-4-[(4-fluorophenyl)methyl]-N-(3-sulfanylpropyl)piperazine-2-carboxamide
- SMILES
- [H][C@]1(CN(CC2=CC=C(F)C=C2)CCN1)C(=O)NCCCS
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25134252
- PubChem Substance
- 99444208
- ChemSpider
- 25059121
- ZINC
- ZINC000039029988
- PDBe Ligand
- F1K
- PDB Entries
- 2zjk
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 0.0441 mg/mL ALOGPS logP 1.62 ALOGPS logP 1.25 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 10.19 Chemaxon pKa (Strongest Basic) 7.88 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 44.37 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 85.31 m3·mol-1 Chemaxon Polarizability 33.31 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 + 0.9163 Blood Brain Barrier + 0.679 Caco-2 permeable - 0.6683 P-glycoprotein substrate Substrate 0.7768 P-glycoprotein inhibitor I Inhibitor 0.8932 P-glycoprotein inhibitor II Non-inhibitor 0.7886 Renal organic cation transporter Non-inhibitor 0.6244 CYP450 2C9 substrate Non-substrate 0.859 CYP450 2D6 substrate Non-substrate 0.6554 CYP450 3A4 substrate Non-substrate 0.5949 CYP450 1A2 substrate Non-inhibitor 0.7006 CYP450 2C9 inhibitor Non-inhibitor 0.6549 CYP450 2D6 inhibitor Inhibitor 0.8289 CYP450 2C19 inhibitor Non-inhibitor 0.5911 CYP450 3A4 inhibitor Non-inhibitor 0.6769 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6345 Ames test Non AMES toxic 0.6532 Carcinogenicity Non-carcinogens 0.9089 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4707 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8887 hERG inhibition (predictor II) Inhibitor 0.9158
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-1920000000-0e171acfae75acd52610 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0009000000-facf86d6924bace298db Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0039000000-1e619064d79a9bd521ea Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-4292000000-fa5f00a3bcb946ff18e9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-06vl-2394000000-85978a0507d8f5f93958 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-06r6-9701000000-91510e9399872765db83 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00ec-6910000000-105626bb080ef63000f9 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]- 161.09944 predictedDeepCCS 1.0 (2019) [M+H]+ 163.49503 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.33571 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsBeta-secretase 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Peptidase activity
- Specific Function
- Responsible for the proteolytic processing of the amyloid precursor protein (APP). Cleaves at the N-terminus of the A-beta peptide sequence, between residues 671 and 672 of APP, leads to the genera...
- Gene Name
- BACE1
- Uniprot ID
- P56817
- Uniprot Name
- Beta-secretase 1
- Molecular Weight
- 55710.28 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 21:25 / Updated at June 12, 2020 16:52