3-[N-[benzyloxycarbonyl]-phenylalaninyl-amino]-5-phenyl-pentane-1-sulfonylmethylbenzene
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Identification
- Generic Name
- 3-[N-[benzyloxycarbonyl]-phenylalaninyl-amino]-5-phenyl-pentane-1-sulfonylmethylbenzene
- DrugBank Accession Number
- DB02200
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 598.752
Monoisotopic: 598.250143026 - Chemical Formula
- C35H38N2O5S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism 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 / Sulfones / Carbamate esters / Secondary carboxylic acid amides / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives show 1 more
- Substituents
- Alpha-amino acid amide / Amphetamine or derivatives / Aromatic homomonocyclic compound / Benzenoid / Benzyloxycarbonyl / Carbamic acid ester / Carbonyl group / Carboxamide group / Fatty acyl / Fatty amide show 12 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
- VXIINIMESJGNGI-LQJZCPKCSA-N
- InChI
- InChI=1S/C35H38N2O5S/c38-34(33(25-29-15-7-2-8-16-29)37-35(39)42-26-30-17-9-3-10-18-30)36-32(22-21-28-13-5-1-6-14-28)23-24-43(40,41)27-31-19-11-4-12-20-31/h1-20,32-33H,21-27H2,(H,36,38)(H,37,39)/t32-,33-/m0/s1
- IUPAC Name
- benzyl N-[(1S)-2-phenyl-1-{[(3S)-1-phenyl-5-phenylmethanesulfonylpentan-3-yl]carbamoyl}ethyl]carbamate
- SMILES
- [H]N([C@@H](CCC1=CC=CC=C1)CCS(=O)(=O)CC1=CC=CC=C1)C(=O)[C@H](CC1=CC=CC=C1)N([H])C(=O)OCC1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5289560
- PubChem Substance
- 46507836
- ChemSpider
- 4451498
- ZINC
- ZINC000014880256
- PDBe Ligand
- VS2
- PDB Entries
- 1f2a
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 4.34e-05 mg/mL ALOGPS logP 4.94 ALOGPS logP 5.79 Chemaxon logS -7.1 ALOGPS pKa (Strongest Acidic) 13.34 Chemaxon pKa (Strongest Basic) -3.6 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 16 Chemaxon Refractivity 169.03 m3·mol-1 Chemaxon Polarizability 65.95 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9336 Blood Brain Barrier + 0.866 Caco-2 permeable - 0.665 P-glycoprotein substrate Substrate 0.5622 P-glycoprotein inhibitor I Inhibitor 0.6641 P-glycoprotein inhibitor II Non-inhibitor 0.9839 Renal organic cation transporter Non-inhibitor 0.886 CYP450 2C9 substrate Non-substrate 0.7887 CYP450 2D6 substrate Non-substrate 0.8139 CYP450 3A4 substrate Non-substrate 0.579 CYP450 1A2 substrate Non-inhibitor 0.8679 CYP450 2C9 inhibitor Non-inhibitor 0.7842 CYP450 2D6 inhibitor Non-inhibitor 0.8898 CYP450 2C19 inhibitor Non-inhibitor 0.7447 CYP450 3A4 inhibitor Non-inhibitor 0.6711 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8429 Ames test Non AMES toxic 0.6211 Carcinogenicity Non-carcinogens 0.8142 Biodegradation Not ready biodegradable 0.8314 Rat acute toxicity 2.4825 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9051 hERG inhibition (predictor II) Non-inhibitor 0.6793
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 225.0381 predictedDeepCCS 1.0 (2019) [M+H]+ 226.86298 predictedDeepCCS 1.0 (2019) [M+Na]+ 232.4688 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCruzipain
- Kind
- Protein
- Organism
- Trypanosoma cruzi
- Pharmacological action
- Unknown
- General Function
- Cysteine-type endopeptidase activity
- Specific 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.The ...
- 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