1,1,1-TRIFLUORO-3-((N-ACETYL)-L-LEUCYLAMIDO)-4-PHENYL-BUTAN-2-ONE(N-ACETYL-L-LEUCYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE)
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Identification
- Generic Name
- 1,1,1-TRIFLUORO-3-((N-ACETYL)-L-LEUCYLAMIDO)-4-PHENYL-BUTAN-2-ONE(N-ACETYL-L-LEUCYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE)
- DrugBank Accession Number
- DB08119
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 372.382
Monoisotopic: 372.166077227 - Chemical Formula
- C18H23F3N2O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UChymotrypsinogen B 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 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
- N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Amphetamines and derivatives / N-acyl amines / Alpha-haloketones / Acetamides / Secondary carboxylic acid amides / Organopnictogen compounds / Organonitrogen compounds / Organofluorides show 3 more
- Substituents
- Acetamide / Alkyl fluoride / Alkyl halide / Alpha-amino acid amide / Alpha-haloketone / Amphetamine or derivatives / Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxamide group show 17 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
- MZNXJCZDQRNGRC-GJZGRUSLSA-N
- InChI
- InChI=1S/C18H23F3N2O3/c1-11(2)9-15(22-12(3)24)17(26)23-14(16(25)18(19,20)21)10-13-7-5-4-6-8-13/h4-8,11,14-15H,9-10H2,1-3H3,(H,22,24)(H,23,26)/t14-,15-/m0/s1
- IUPAC Name
- (2S)-2-acetamido-4-methyl-N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]pentanamide
- SMILES
- [H][C@@](CC(C)C)(NC(C)=O)C(=O)N[C@@]([H])(CC1=CC=CC=C1)C(=O)C(F)(F)F
References
- General References
- Not Available
- External Links
- PDB Entries
- 7gch
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 0.00346 mg/mL ALOGPS logP 2.77 ALOGPS logP 3.08 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 11.9 Chemaxon pKa (Strongest Basic) -1.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 75.27 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 90.09 m3·mol-1 Chemaxon Polarizability 35.05 Å3 Chemaxon Number of Rings 1 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 + 0.9954 Blood Brain Barrier + 0.9459 Caco-2 permeable - 0.5851 P-glycoprotein substrate Substrate 0.5599 P-glycoprotein inhibitor I Inhibitor 0.5407 P-glycoprotein inhibitor II Non-inhibitor 0.7487 Renal organic cation transporter Non-inhibitor 0.9536 CYP450 2C9 substrate Non-substrate 0.871 CYP450 2D6 substrate Non-substrate 0.7812 CYP450 3A4 substrate Non-substrate 0.5182 CYP450 1A2 substrate Non-inhibitor 0.6881 CYP450 2C9 inhibitor Non-inhibitor 0.7457 CYP450 2D6 inhibitor Non-inhibitor 0.8556 CYP450 2C19 inhibitor Inhibitor 0.5249 CYP450 3A4 inhibitor Inhibitor 0.6021 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6139 Ames test Non AMES toxic 0.9049 Carcinogenicity Non-carcinogens 0.6984 Biodegradation Not ready biodegradable 0.9911 Rat acute toxicity 2.5614 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9959 hERG inhibition (predictor II) Non-inhibitor 0.8631
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-056u-8922000000-7e35861fb7b489d59f93 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0119000000-cb38bd204aeae7ebe524 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-1092000000-a05202ab5a52f751a6fa Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0019-9201000000-4affb487536f19392ca1 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0pdi-2961000000-5fccbd178eb59401774a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0159-9300000000-ba58eb7e06b3c82c4cd3 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9210000000-5afd4362893788fedf91 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]- 187.82236 predictedDeepCCS 1.0 (2019) [M+H]+ 190.21794 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.38422 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsChymotrypsinogen B
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- Not Available
- Gene Name
- CTRB1
- Uniprot ID
- P17538
- Uniprot Name
- Chymotrypsinogen B
- Molecular Weight
- 27869.74 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 21:28 / Updated at June 12, 2020 16:52