WRR-204
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Identification
- Generic Name
- WRR-204
- DrugBank Accession Number
- DB04502
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 600.724
Monoisotopic: 600.229407584 - Chemical Formula
- C34H36N2O6S
- Synonyms
- Phenyl (3S)-3-({N-[(benzyloxy)carbonyl]-L-phenylalanyl}amino)-5-phenyl-1-pentanesulfonate
- External IDs
- WRR-204
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 / Phenoxy compounds / Sulfonic acid esters / Organosulfonic acid esters / Fatty amides / Sulfonyls / Carbamate esters / Secondary carboxylic acid amides show 4 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 16 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
- SUGQHICXCRBQOI-CDZUIXILSA-N
- InChI
- InChI=1S/C34H36N2O6S/c37-33(32(25-28-15-7-2-8-16-28)36-34(38)41-26-29-17-9-3-10-18-29)35-30(22-21-27-13-5-1-6-14-27)23-24-43(39,40)42-31-19-11-4-12-20-31/h1-20,30,32H,21-26H2,(H,35,37)(H,36,38)/t30-,32-/m0/s1
- IUPAC Name
- benzyl N-[(1S)-1-{[(3S)-1-(phenoxysulfonyl)-5-phenylpentan-3-yl]carbamoyl}-2-phenylethyl]carbamate
- SMILES
- O=C(N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC1=CC=CC=C1)CCS(=O)(=O)OC1=CC=CC=C1)OCC1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 17754216
- PubChem Substance
- 46505139
- ChemSpider
- 16744256
- ZINC
- ZINC000014881251
- PDBe Ligand
- VSC
- PDB Entries
- 1ewo
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 5.7e-05 mg/mL ALOGPS logP 4.54 ALOGPS logP 6.29 Chemaxon logS -7 ALOGPS pKa (Strongest Acidic) 13.16 Chemaxon pKa (Strongest Basic) -3.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 110.8 Å2 Chemaxon Rotatable Bond Count 16 Chemaxon Refractivity 164.97 m3·mol-1 Chemaxon Polarizability 64.6 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 + 0.8933 Blood Brain Barrier + 0.8339 Caco-2 permeable - 0.6514 P-glycoprotein substrate Non-substrate 0.5247 P-glycoprotein inhibitor I Inhibitor 0.5878 P-glycoprotein inhibitor II Non-inhibitor 0.9619 Renal organic cation transporter Non-inhibitor 0.8596 CYP450 2C9 substrate Non-substrate 0.8365 CYP450 2D6 substrate Non-substrate 0.8022 CYP450 3A4 substrate Non-substrate 0.5 CYP450 1A2 substrate Non-inhibitor 0.7726 CYP450 2C9 inhibitor Non-inhibitor 0.7252 CYP450 2D6 inhibitor Non-inhibitor 0.8824 CYP450 2C19 inhibitor Non-inhibitor 0.6402 CYP450 3A4 inhibitor Non-inhibitor 0.8066 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8206 Ames test Non AMES toxic 0.5913 Carcinogenicity Non-carcinogens 0.5929 Biodegradation Not ready biodegradable 0.7027 Rat acute toxicity 2.4034 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7815 hERG inhibition (predictor II) Non-inhibitor 0.6462
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 223.67477 predictedDeepCCS 1.0 (2019) [M+H]+ 225.49965 predictedDeepCCS 1.0 (2019) [M+Na]+ 231.10545 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