[1-(1-Methyl-4,5-Dioxo-Pent-2-Enylcarbamoyl)-2-Phenyl-Ethyl]-Carbamic Acid Benzyl Ester
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Identification
- Generic Name
- [1-(1-Methyl-4,5-Dioxo-Pent-2-Enylcarbamoyl)-2-Phenyl-Ethyl]-Carbamic Acid Benzyl Ester
- DrugBank Accession Number
- DB01810
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 408.4471
Monoisotopic: 408.168521888 - Chemical Formula
- C23H24N2O5
- 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 UCruzipain Not Available Trypanosoma cruzi - 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 phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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
- Phenylalanine and derivatives
- Alternative Parents
- Alpha amino acid amides / Benzyloxycarbonyls / Amphetamines and derivatives / Fatty amides / Enones / Carbamate esters / Alpha ketoaldehydes / Acryloyl compounds / Secondary carboxylic acid amides / Organic carbonic acids and derivatives show 5 more
- Substituents
- Acryloyl-group / Aldehyde / Alpha,beta-unsaturated ketone / Alpha-amino acid amide / Alpha-ketoaldehyde / Amphetamine or derivatives / Aromatic homomonocyclic compound / Benzenoid / Benzyloxycarbonyl / Carbamic acid ester 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
- NOXVWFAAXREWMI-GURWAVDKSA-N
- InChI
- InChI=1S/C23H24N2O5/c1-17(12-13-20(27)15-26)24-22(28)21(14-18-8-4-2-5-9-18)25-23(29)30-16-19-10-6-3-7-11-19/h2-13,15,17,21H,14,16H2,1H3,(H,24,28)(H,25,29)/b13-12+/t17-,21+/m0/s1
- IUPAC Name
- benzyl N-[(1R)-1-{[(2S,3E)-5,6-dioxohex-3-en-2-yl]carbamoyl}-2-phenylethyl]carbamate
- SMILES
- [H][C@@](C)(NC(=O)[C@@]([H])(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)\C=C\C(=O)C=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5287438
- PubChem Substance
- 46507094
- ChemSpider
- 4449820
- ZINC
- ZINC000012501121
- PDBe Ligand
- 186
- PDB Entries
- 1u9q
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 0.0017 mg/mL ALOGPS logP 2.49 ALOGPS logP 3.65 Chemaxon logS -5.4 ALOGPS pKa (Strongest Acidic) 13.43 Chemaxon pKa (Strongest Basic) -4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 101.57 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 112.82 m3·mol-1 Chemaxon Polarizability 42.65 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 + 0.9879 Blood Brain Barrier + 0.7633 Caco-2 permeable - 0.7194 P-glycoprotein substrate Substrate 0.6092 P-glycoprotein inhibitor I Inhibitor 0.5446 P-glycoprotein inhibitor II Non-inhibitor 0.7117 Renal organic cation transporter Non-inhibitor 0.9196 CYP450 2C9 substrate Non-substrate 0.7828 CYP450 2D6 substrate Non-substrate 0.8317 CYP450 3A4 substrate Non-substrate 0.5713 CYP450 1A2 substrate Non-inhibitor 0.7539 CYP450 2C9 inhibitor Non-inhibitor 0.6994 CYP450 2D6 inhibitor Non-inhibitor 0.8605 CYP450 2C19 inhibitor Non-inhibitor 0.7792 CYP450 3A4 inhibitor Inhibitor 0.8422 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6398 Ames test Non AMES toxic 0.5671 Carcinogenicity Non-carcinogens 0.874 Biodegradation Not ready biodegradable 0.8732 Rat acute toxicity 2.0880 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9882 hERG inhibition (predictor II) Non-inhibitor 0.9097
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-1981000000-2b6a66fd830bdf66cb7b Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00gi-6792100000-140b0fe81a59ebfd89cd Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-05i4-2910000000-6b8c0a5d561d77338d58 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0f97-9550000000-4ef95995e28eb6531adc Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-052e-3910000000-84e4e219e25dd5fecae1 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9400000000-37b5895355e07ce2df02 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]- 191.40132 predictedDeepCCS 1.0 (2019) [M+H]+ 193.79689 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.70943 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]
2. DetailsCruzipain
- Kind
- Protein
- Organism
- Trypanosoma cruzi
- Pharmacological action
- Unknown
- General Function
- Hydrolyzes chromogenic peptides at the carboxyl Arg or Lys; requires at least one more amino acid, preferably Arg, Phe, Val or Leu, between the terminal Arg or Lys and the amino-blocking group.
- Specific Function
- cysteine-type endopeptidase activity
- Gene Name
- Not Available
- Uniprot ID
- P25779
- Uniprot Name
- Cruzipain
- Molecular Weight
- 49835.59 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52