WRR-99
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Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- WRR-99
- DrugBank Accession Number
- DB03573
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 364.436
Monoisotopic: 364.199822016 - Chemical Formula
- C19H28N2O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ACathepsin F inhibitorHumans ACruzipain inhibitorTrypanosoma 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 n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- N-acyl-alpha amino acids and derivatives
- Alternative Parents
- Alpha amino acid amides / Beta hydroxy acids and derivatives / N-acyl amines / Benzene and substituted derivatives / Secondary carboxylic acid amides / Secondary alcohols / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds show 3 more
- Substituents
- Alcohol / Alpha-amino acid amide / Aromatic homomonocyclic compound / Benzenoid / Beta-hydroxy acid / Carbonyl group / Carboxamide group / Carboxylic acid / Fatty acyl / Fatty amide show 14 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
- KVZMXOVSHIMGNA-CVEARBPZSA-N
- InChI
- InChI=1S/C19H28N2O5/c1-13(2)10-11-20-18(25)15(9-8-14-6-4-3-5-7-14)21-19(26)16(22)12-17(23)24/h3-7,13,15-16,22H,8-12H2,1-2H3,(H,20,25)(H,21,26)(H,23,24)/t15-,16+/m1/s1
- IUPAC Name
- (3S)-3-hydroxy-3-{[(1R)-1-[(3-methylbutyl)carbamoyl]-3-phenylpropyl]carbamoyl}propanoic acid
- SMILES
- [H][C@](O)(CC(O)=O)C(=O)N[C@]([H])(CCC1=CC=CC=C1)C(=O)NCCC(C)C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5289258
- PubChem Substance
- 46505552
- ChemSpider
- 4451259
- ZINC
- ZINC000012503755
- PDBe Ligand
- R99
- PDB Entries
- 1ewl
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 0.149 mg/mL ALOGPS logP 1.26 ALOGPS logP 1.48 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 4 Chemaxon pKa (Strongest Basic) -3.4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 115.73 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 96.53 m3·mol-1 Chemaxon Polarizability 39.79 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 + 0.7155 Blood Brain Barrier - 0.6057 Caco-2 permeable - 0.6957 P-glycoprotein substrate Substrate 0.7391 P-glycoprotein inhibitor I Non-inhibitor 0.8024 P-glycoprotein inhibitor II Non-inhibitor 0.9451 Renal organic cation transporter Non-inhibitor 0.9215 CYP450 2C9 substrate Non-substrate 0.8284 CYP450 2D6 substrate Non-substrate 0.8052 CYP450 3A4 substrate Non-substrate 0.5701 CYP450 1A2 substrate Non-inhibitor 0.9527 CYP450 2C9 inhibitor Non-inhibitor 0.8616 CYP450 2D6 inhibitor Non-inhibitor 0.9014 CYP450 2C19 inhibitor Non-inhibitor 0.8335 CYP450 3A4 inhibitor Non-inhibitor 0.8932 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9668 Ames test Non AMES toxic 0.8713 Carcinogenicity Non-carcinogens 0.9331 Biodegradation Not ready biodegradable 0.5381 Rat acute toxicity 1.9502 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9935 hERG inhibition (predictor II) Non-inhibitor 0.9523
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014r-6389000000-2a3526a97c699597a372 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03mi-0689000000-19e7ddf7652ae6801b00 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-006y-9445000000-f47f48dee6f8b19ab8fc Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001j-7922000000-9f5b9da6982b97243d77 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-006x-9610000000-a04547b1ed595c6de64a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0159-2900000000-15cd7d0803941c3a4774 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]- 188.24684 predictedDeepCCS 1.0 (2019) [M+H]+ 190.64241 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.57686 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCathepsin F
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
2. DetailsCruzipain
- Kind
- Protein
- Organism
- Trypanosoma cruzi
- Pharmacological action
- Yes
- Actions
- Inhibitor
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22