(2S)-4-(4-fluorobenzyl)-N-(2-sulfanylethyl)piperazine-2-carboxamide
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Identification
- Generic Name
- (2S)-4-(4-fluorobenzyl)-N-(2-sulfanylethyl)piperazine-2-carboxamide
- DrugBank Accession Number
- DB07736
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 297.392
Monoisotopic: 297.131111172 - Chemical Formula
- C14H20FN3OS
- 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
- CEXXKSSFAKABEN-ZDUSSCGKSA-N
- InChI
- InChI=1S/C14H20FN3OS/c15-12-3-1-11(2-4-12)9-18-7-5-16-13(10-18)14(19)17-6-8-20/h1-4,13,16,20H,5-10H2,(H,17,19)/t13-/m0/s1
- IUPAC Name
- (2S)-4-[(4-fluorophenyl)methyl]-N-(2-sulfanylethyl)piperazine-2-carboxamide
- SMILES
- [H][C@]1(CN(CC2=CC=C(F)C=C2)CCN1)C(=O)NCCS
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25134251
- PubChem Substance
- 99444207
- ChemSpider
- 25056949
- ZINC
- ZINC000039029987
- PDBe Ligand
- F1J
- PDB Entries
- 2zjj
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 0.0712 mg/mL ALOGPS logP 1.17 ALOGPS logP 1.03 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 10.07 Chemaxon pKa (Strongest Basic) 7.87 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 5 Chemaxon Refractivity 80.6 m3·mol-1 Chemaxon Polarizability 31.3 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 + 0.9583 Blood Brain Barrier + 0.7642 Caco-2 permeable - 0.6603 P-glycoprotein substrate Substrate 0.7689 P-glycoprotein inhibitor I Inhibitor 0.8625 P-glycoprotein inhibitor II Non-inhibitor 0.8878 Renal organic cation transporter Non-inhibitor 0.5942 CYP450 2C9 substrate Non-substrate 0.8724 CYP450 2D6 substrate Non-substrate 0.6188 CYP450 3A4 substrate Non-substrate 0.6053 CYP450 1A2 substrate Non-inhibitor 0.727 CYP450 2C9 inhibitor Non-inhibitor 0.6735 CYP450 2D6 inhibitor Inhibitor 0.8546 CYP450 2C19 inhibitor Non-inhibitor 0.6064 CYP450 3A4 inhibitor Non-inhibitor 0.6087 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.688 Ames test Non AMES toxic 0.6947 Carcinogenicity Non-carcinogens 0.9056 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4743 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8854 hERG inhibition (predictor II) Inhibitor 0.8982
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-1910000000-92ad9b0f8774f21818f0 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-af7297a0cd4f9b4a23f3 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-46fc96ffe02544226bd7 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-08fs-0290000000-27037e5a588c0b8ab092 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-1390000000-0e1a46b07dd7ad094a02 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-8930000000-f96ffc672656c4644bc8 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-006x-5910000000-7aa7e1a9d3df601623ba 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]- 158.74327 predictedDeepCCS 1.0 (2019) [M+H]+ 161.13885 predictedDeepCCS 1.0 (2019) [M+Na]+ 167.9759 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