N-(1-carboxy-3-phenylpropyl)phenylalanyl-alpha-asparagine
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Identification
- Generic Name
- N-(1-carboxy-3-phenylpropyl)phenylalanyl-alpha-asparagine
- DrugBank Accession Number
- DB02307
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 441.477
Monoisotopic: 441.189985611 - Chemical Formula
- C23H27N3O6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPseudolysin Not Available Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) - 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
- 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
- Phenylalanine and derivatives / Aspartic acid and derivatives / N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / L-alpha-amino acids / Amphetamines and derivatives / Aralkylamines / Fatty amides / Dicarboxylic acids and derivatives / Secondary carboxylic acid amides show 7 more
- Substituents
- Alpha-amino acid / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Amine / Amino acid / Amino acid or derivatives / Amphetamine or derivatives / Aralkylamine / Aromatic homomonocyclic compound show 23 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
- FOJUHLDAXGNCIP-FHWLQOOXSA-N
- InChI
- InChI=1S/C23H27N3O6/c24-21(29)18(14-20(27)28)26-22(30)19(13-16-9-5-2-6-10-16)25-17(23(31)32)12-11-15-7-3-1-4-8-15/h1-10,17-19,25H,11-14H2,(H2,24,29)(H,26,30)(H,27,28)(H,31,32)/t17-,18-,19-/m0/s1
- IUPAC Name
- (2S)-2-{[(1S)-1-{[(1S)-1-carbamoyl-2-carboxyethyl]carbamoyl}-2-phenylethyl]amino}-4-phenylbutanoic acid
- SMILES
- [H]N([H])C(=O)[C@H](CC(O)=O)N([H])C(=O)[C@H](CC1=CC=CC=C1)N([H])[C@@H](CCC1=CC=CC=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448836
- PubChem Substance
- 46508508
- ChemSpider
- 395515
- ZINC
- ZINC000012501888
- PDBe Ligand
- HPI
- PDB Entries
- 1u4g
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 0.0139 mg/mL ALOGPS logP 0.13 ALOGPS logP -1.1 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 3.1 Chemaxon pKa (Strongest Basic) 7.81 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 158.82 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 114.84 m3·mol-1 Chemaxon Polarizability 45.22 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 - 0.8123 Blood Brain Barrier + 0.529 Caco-2 permeable - 0.83 P-glycoprotein substrate Non-substrate 0.5211 P-glycoprotein inhibitor I Non-inhibitor 0.9004 P-glycoprotein inhibitor II Non-inhibitor 0.983 Renal organic cation transporter Non-inhibitor 0.9216 CYP450 2C9 substrate Non-substrate 0.8079 CYP450 2D6 substrate Non-substrate 0.8532 CYP450 3A4 substrate Non-substrate 0.6993 CYP450 1A2 substrate Non-inhibitor 0.9721 CYP450 2C9 inhibitor Non-inhibitor 0.9371 CYP450 2D6 inhibitor Non-inhibitor 0.8898 CYP450 2C19 inhibitor Non-inhibitor 0.9567 CYP450 3A4 inhibitor Non-inhibitor 0.8444 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9546 Ames test Non AMES toxic 0.8184 Carcinogenicity Non-carcinogens 0.9407 Biodegradation Not ready biodegradable 0.7086 Rat acute toxicity 1.8533 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9865 hERG inhibition (predictor II) Non-inhibitor 0.9116
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00dl-0002900000-4eeb65017e0549d95979 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-006w-0009600000-e59a4e0e2001fdecfa60 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0uea-0139100000-3ebf0f88dab2707ff077 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03fr-2329000000-aa1114d74a944b4c8f91 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0089-1922000000-0292fc95ac80486364e9 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-029f-4694000000-de89f54a0fc4c8b943e8 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]- 194.36803 predictedDeepCCS 1.0 (2019) [M+H]+ 196.26344 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.70088 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPseudolysin
- Kind
- Protein
- Organism
- Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
- Pharmacological action
- Unknown
- General Function
- Metalloendopeptidase activity
- Specific Function
- Cleaves host elastin, collagen, IgG, and several complement components as well as endogenous pro-aminopeptidase (PubMed:11533066). Autocatalyses processing of its pro-peptide (PubMed:9642203, PubMe...
- Gene Name
- lasB
- Uniprot ID
- P14756
- Uniprot Name
- Elastase
- Molecular Weight
- 53686.705 Da
References
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:14