N-[(2S)-3-Phenyl-2-sulfanylpropanoyl]-L-phenylalanyl-L-tyrosine
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Identification
- Generic Name
- N-[(2S)-3-Phenyl-2-sulfanylpropanoyl]-L-phenylalanyl-L-tyrosine
- DrugBank Accession Number
- DB03949
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 492.587
Monoisotopic: 492.171892706 - Chemical Formula
- C27H28N2O5S
- Synonyms
- (2-sulfanyl-3-phenylpropanoyl)-phe-tyr
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UThermolysin Not Available Geobacillus stearothermophilus - 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 dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Dipeptides
- Alternative Parents
- Tyrosine and derivatives / Phenylalanine and derivatives / N-acyl-L-alpha-amino acids / Alpha amino acid amides / Phenylpropanoic acids / Amphetamines and derivatives / 1-hydroxy-2-unsubstituted benzenoids / Fatty amides / Secondary carboxylic acid amides / Alkylthiols show 6 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 3-phenylpropanoic-acid / Alkylthiol / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Amphetamine or derivatives / Aromatic homomonocyclic compound / Benzenoid / Carbonyl group show 21 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
- GIVBBFGMRNXKPE-HJOGWXRNSA-N
- InChI
- InChI=1S/C27H28N2O5S/c30-21-13-11-20(12-14-21)16-23(27(33)34)29-25(31)22(15-18-7-3-1-4-8-18)28-26(32)24(35)17-19-9-5-2-6-10-19/h1-14,22-24,30,35H,15-17H2,(H,28,32)(H,29,31)(H,33,34)/t22-,23-,24-/m0/s1
- IUPAC Name
- (2S)-3-(4-hydroxyphenyl)-2-[(2S)-3-phenyl-2-[(2S)-3-phenyl-2-sulfanylpropanamido]propanamido]propanoic acid
- SMILES
- [H]N([C@@H](CC1=CC=CC=C1)C(=O)N([H])[C@@H](CC1=CC=C(O)C=C1)C(O)=O)C(=O)[C@@H](S)CC1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5289470
- PubChem Substance
- 46505869
- ChemSpider
- 4451432
- BindingDB
- 50050160
- ChEMBL
- CHEMBL277238
- ZINC
- ZINC000012504054
- PDBe Ligand
- TI2
- PDB Entries
- 1qf0
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 0.00135 mg/mL ALOGPS logP 3.62 ALOGPS logP 4.16 Chemaxon logS -5.6 ALOGPS pKa (Strongest Acidic) 3.74 Chemaxon pKa (Strongest Basic) -4.1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 115.73 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 135.4 m3·mol-1 Chemaxon Polarizability 51.49 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8143 Blood Brain Barrier + 0.5738 Caco-2 permeable - 0.8112 P-glycoprotein substrate Non-substrate 0.5257 P-glycoprotein inhibitor I Non-inhibitor 0.9647 P-glycoprotein inhibitor II Non-inhibitor 0.9929 Renal organic cation transporter Non-inhibitor 0.937 CYP450 2C9 substrate Non-substrate 0.7368 CYP450 2D6 substrate Non-substrate 0.8144 CYP450 3A4 substrate Non-substrate 0.6661 CYP450 1A2 substrate Non-inhibitor 0.8734 CYP450 2C9 inhibitor Non-inhibitor 0.8004 CYP450 2D6 inhibitor Non-inhibitor 0.905 CYP450 2C19 inhibitor Non-inhibitor 0.8983 CYP450 3A4 inhibitor Non-inhibitor 0.8007 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9086 Ames test Non AMES toxic 0.8963 Carcinogenicity Non-carcinogens 0.8891 Biodegradation Not ready biodegradable 0.779 Rat acute toxicity 2.0580 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9935 hERG inhibition (predictor II) Non-inhibitor 0.938
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0007-0602900000-f8a0529c42179372c43b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0btc-1003900000-a57c95b325499d65f3f0 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0kac-1910100000-ab0c5863b936e8e6beca Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-06rx-5669500000-9e40be9f2ad6af834b15 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-5911100000-bde743870ef80cb46d18 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03yi-1952100000-5dde62d90ef1a0c77796 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]- 204.9811 predictedDeepCCS 1.0 (2019) [M+H]+ 206.87648 predictedDeepCCS 1.0 (2019) [M+Na]+ 212.54152 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsThermolysin
- Kind
- Protein
- Organism
- Geobacillus stearothermophilus
- Pharmacological action
- Unknown
- General Function
- Metalloendopeptidase activity
- Specific Function
- Extracellular zinc metalloprotease.
- Gene Name
- nprS
- Uniprot ID
- P43133
- Uniprot Name
- Thermolysin
- Molecular Weight
- 60616.22 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52