N-(Sulfanylacetyl)Tyrosylprolylmethioninamide
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Identification
- Generic Name
- N-(Sulfanylacetyl)Tyrosylprolylmethioninamide
- DrugBank Accession Number
- DB01883
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 482.617
Monoisotopic: 482.16576147 - Chemical Formula
- C21H30N4O5S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ULethal factor Not Available Bacillus anthracis - 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 oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Oligopeptides
- Alternative Parents
- Methionine and derivatives / Proline and derivatives / N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Amphetamines and derivatives / Pyrrolidinecarboxamides / N-acylpyrrolidines / 1-hydroxy-2-unsubstituted benzenoids / Fatty amides / Tertiary carboxylic acid amides show 11 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Alkylthiol / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-oligopeptide / Amphetamine or derivatives / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Carbonyl group show 28 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- LNLWXWOYQHAKTD-ULQDDVLXSA-N
- InChI
- InChI=1S/C21H30N4O5S2/c1-32-10-8-15(19(22)28)24-20(29)17-3-2-9-25(17)21(30)16(23-18(27)12-31)11-13-4-6-14(26)7-5-13/h4-7,15-17,26,31H,2-3,8-12H2,1H3,(H2,22,28)(H,23,27)(H,24,29)/t15-,16-,17-/m0/s1
- IUPAC Name
- (2S)-2-{[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-(2-sulfanylacetamido)propanoyl]pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanamide
- SMILES
- [H][C@@](CCSC)(NC(=O)[C@]1([H])CCCN1C(=O)[C@]([H])(CC1=CC=C(O)C=C1)NC(=O)CS)C(N)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5289343
- PubChem Substance
- 46506367
- ChemSpider
- 4451333
- ZINC
- ZINC000033821516
- PDBe Ligand
- SD2
- PDB Entries
- 1pwq
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 0.0197 mg/mL ALOGPS logP 1.31 ALOGPS logP -0.14 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 9.17 Chemaxon pKa (Strongest Basic) -3.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 141.83 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 125.56 m3·mol-1 Chemaxon Polarizability 49.33 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9754 Blood Brain Barrier - 0.8551 Caco-2 permeable - 0.7844 P-glycoprotein substrate Substrate 0.8621 P-glycoprotein inhibitor I Non-inhibitor 0.9504 P-glycoprotein inhibitor II Non-inhibitor 0.9775 Renal organic cation transporter Non-inhibitor 0.8167 CYP450 2C9 substrate Non-substrate 0.8301 CYP450 2D6 substrate Non-substrate 0.71 CYP450 3A4 substrate Non-substrate 0.5 CYP450 1A2 substrate Non-inhibitor 0.9716 CYP450 2C9 inhibitor Non-inhibitor 0.8714 CYP450 2D6 inhibitor Non-inhibitor 0.8954 CYP450 2C19 inhibitor Non-inhibitor 0.7839 CYP450 3A4 inhibitor Non-inhibitor 0.9719 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9891 Ames test Non AMES toxic 0.9041 Carcinogenicity Non-carcinogens 0.934 Biodegradation Not ready biodegradable 0.9488 Rat acute toxicity 2.4015 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8601 hERG inhibition (predictor II) Non-inhibitor 0.7486
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-053r-0011900000-91d11f5b63e0b490647e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0133900000-50dcde4b34d023b1d83b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-8629800000-255f1aa512ca9cb3a64f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0bta-9265700000-160b09ab94732d7a2c89 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03xu-9641000000-e4852dfa211193dca485 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-9310100000-f7f5a40780028ba54ff9 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]- 205.72054 predictedDeepCCS 1.0 (2019) [M+H]+ 207.68181 predictedDeepCCS 1.0 (2019) [M+Na]+ 213.59435 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsLethal factor
- Kind
- Protein
- Organism
- Bacillus anthracis
- Pharmacological action
- Unknown
- General Function
- Metallopeptidase activity
- Specific Function
- One of the three proteins composing the anthrax toxin, the agent which infects many mammalian species and that may cause death. LF is the lethal factor that, when associated with PA, causes death. ...
- Gene Name
- lef
- Uniprot ID
- P15917
- Uniprot Name
- Lethal factor
- Molecular Weight
- 93769.58 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]
- 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]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52