Benzoyl-tyrosine-alanine-fluoro-methyl ketone
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Identification
- Generic Name
- Benzoyl-tyrosine-alanine-fluoro-methyl ketone
- DrugBank Accession Number
- DB08775
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 402.4161
Monoisotopic: 402.159100061 - Chemical Formula
- C21H23FN2O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCathepsin F 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 tyrosine and derivatives. These are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine 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
- Tyrosine and derivatives
- Alternative Parents
- Phenylalanine and derivatives / Alpha amino acid amides / Benzyloxycarbonyls / Amphetamines and derivatives / 1-hydroxy-2-unsubstituted benzenoids / Fatty amides / Carbamate esters / Alpha-haloketones / Secondary carboxylic acid amides / Organonitrogen compounds show 4 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Alkyl fluoride / Alkyl halide / Alpha-amino acid amide / Alpha-haloketone / Amphetamine or derivatives / Aromatic homomonocyclic compound / Benzenoid / Benzyloxycarbonyl / Carbamic acid ester show 18 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- RYABQRLJLIHDIP-KSSFIOAISA-N
- InChI
- InChI=1S/C21H23FN2O5/c1-14(19(26)12-22)23-20(27)18(11-15-7-9-17(25)10-8-15)24-21(28)29-13-16-5-3-2-4-6-16/h2-10,14,18,25H,11-13H2,1H3,(H,23,27)(H,24,28)/t14-,18-/m0/s1
- IUPAC Name
- benzyl N-[(1S)-1-{[(2S)-4-fluoro-3-oxobutan-2-yl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamate
- SMILES
- C[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)OCC1=CC=CC=C1)C(=O)CF
References
- General References
- Not Available
- External Links
- PubChem Compound
- 15118984
- PubChem Substance
- 99445246
- ChemSpider
- 23161386
- ChEMBL
- CHEMBL68828
- ZINC
- ZINC000026272137
- PDBe Ligand
- ZYA
- PDB Entries
- 1aim
Clinical Trials
- Clinical Trials
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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 0.0217 mg/mL ALOGPS logP 2.48 ALOGPS logP 2.8 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 9.5 Chemaxon pKa (Strongest Basic) -4.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 104.73 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 103.64 m3·mol-1 Chemaxon Polarizability 40.51 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 + 0.9131 Blood Brain Barrier - 0.6614 Caco-2 permeable - 0.8104 P-glycoprotein substrate Substrate 0.6172 P-glycoprotein inhibitor I Non-inhibitor 0.8906 P-glycoprotein inhibitor II Non-inhibitor 0.9158 Renal organic cation transporter Non-inhibitor 0.926 CYP450 2C9 substrate Non-substrate 0.7761 CYP450 2D6 substrate Non-substrate 0.7787 CYP450 3A4 substrate Non-substrate 0.5331 CYP450 1A2 substrate Non-inhibitor 0.7504 CYP450 2C9 inhibitor Non-inhibitor 0.8049 CYP450 2D6 inhibitor Non-inhibitor 0.9092 CYP450 2C19 inhibitor Non-inhibitor 0.8558 CYP450 3A4 inhibitor Non-inhibitor 0.6534 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8281 Ames test Non AMES toxic 0.7618 Carcinogenicity Non-carcinogens 0.8782 Biodegradation Not ready biodegradable 0.9054 Rat acute toxicity 2.2664 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9798 hERG inhibition (predictor II) Non-inhibitor 0.9116
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0frf-8791300000-660b95dd57d901a3076b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0190000000-3e1c53fc7ae3175ed7cb Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01ox-3950000000-63fe8fc36046324b90ff Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0076-9640000000-0c5997fb7e7086f80c72 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-3910000000-9fe054ecd11b3053bff7 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9400000000-180078307c6f1c40793a 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]- 188.26704 predictedDeepCCS 1.0 (2019) [M+H]+ 190.66263 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.57515 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCathepsin F
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Thiol protease which is believed to participate in intracellular degradation and turnover of proteins. Has also been implicated in tumor invasion and metastasis
- Specific Function
- cysteine-type endopeptidase activity
- Gene Name
- CTSF
- Uniprot ID
- Q9UBX1
- Uniprot Name
- Cathepsin F
- Molecular Weight
- 53365.455 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 21:34 / Updated at June 12, 2020 16:52