Benzyl N-[(2S)-5-(diaminomethylamino)-1-[[(2S)-4-fluoro-3-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
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Identification
- Generic Name
- Benzyl N-[(2S)-5-(diaminomethylamino)-1-[[(2S)-4-fluoro-3-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
- DrugBank Accession Number
- DB03536
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 397.4444
Monoisotopic: 397.212532614 - Chemical Formula
- C18H28FN5O4
- Synonyms
- Benzoyl-arginine-alanine-methyl ketone
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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- FAAPWXRBXXSQNJ-JSGCOSHPSA-N
- InChI
- InChI=1S/C18H28FN5O4/c1-12(15(25)10-19)23-16(26)14(8-5-9-22-17(20)21)24-18(27)28-11-13-6-3-2-4-7-13/h2-4,6-7,12,14,17,22H,5,8-11,20-21H2,1H3,(H,23,26)(H,24,27)/t12-,14-/m0/s1
- IUPAC Name
- benzyl N-[(1S)-4-[(diaminomethyl)amino]-1-{[(2S)-4-fluoro-3-oxobutan-2-yl]carbamoyl}butyl]carbamate
- SMILES
- C[C@H](NC(=O)[C@H](CCCNC(N)N)NC(=O)OCC1=CC=CC=C1)C(=O)CF
References
- General References
- Not Available
- External Links
- PubChem Compound
- 131704251
- PubChem Substance
- 46504937
- ChemSpider
- 59051958
- ZINC
- ZINC000098209677
- PDBe Ligand
- ZRA
- PDB Entries
- 2aim
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 0.28 mg/mL ALOGPS logP -0.39 ALOGPS logP 0.43 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 12.73 Chemaxon pKa (Strongest Basic) 6.71 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 148.57 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 100.66 m3·mol-1 Chemaxon Polarizability 41.24 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 + 0.8823 Blood Brain Barrier + 0.646 Caco-2 permeable - 0.734 P-glycoprotein substrate Substrate 0.7215 P-glycoprotein inhibitor I Non-inhibitor 0.8707 P-glycoprotein inhibitor II Non-inhibitor 0.9594 Renal organic cation transporter Non-inhibitor 0.858 CYP450 2C9 substrate Non-substrate 0.8364 CYP450 2D6 substrate Non-substrate 0.791 CYP450 3A4 substrate Non-substrate 0.6603 CYP450 1A2 substrate Non-inhibitor 0.7599 CYP450 2C9 inhibitor Non-inhibitor 0.8548 CYP450 2D6 inhibitor Non-inhibitor 0.9092 CYP450 2C19 inhibitor Non-inhibitor 0.6548 CYP450 3A4 inhibitor Non-inhibitor 0.6264 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8116 Ames test Non AMES toxic 0.6651 Carcinogenicity Non-carcinogens 0.9189 Biodegradation Ready biodegradable 0.7217 Rat acute toxicity 2.1716 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9654 hERG inhibition (predictor II) Non-inhibitor 0.9003
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0f6t-3295000000-7522f88e1b82edf602b6 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0090000000-37891d44576fcd81878b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a6r-5960000000-5e95f7bf9a2e32823b01 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0zfr-2290000000-7ac8252544225b0b3a52 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0adi-1920000000-f0493fb5f49c7a3da5de Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-07iy-8920000000-9ad9b8ea0cdcc7ad3b2a 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]- 191.2452 predictedDeepCCS 1.0 (2019) [M+H]+ 193.64076 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.58087 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