GLYCYLALANYL-N-2-NAPHTHYL-L-PROLINEAMIDE
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Identification
- Generic Name
- GLYCYLALANYL-N-2-NAPHTHYL-L-PROLINEAMIDE
- DrugBank Accession Number
- DB07813
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 368.4296
Monoisotopic: 368.184840654 - Chemical Formula
- C20H24N4O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UProlyl tripeptidyl peptidase Not Available Porphyromonas gingivalis (strain ATCC BAA-308 / W83) - 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
- Proline and derivatives / N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Naphthalenes / Pyrrolidinecarboxamides / N-arylamides / N-acylpyrrolidines / Tertiary carboxylic acid amides / Secondary carboxylic acid amides / Azacyclic compounds show 5 more
- Substituents
- Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-oligopeptide / Amine / Amino acid or derivatives / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group show 20 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- KCELZXZDIUJGNM-GUYCJALGSA-N
- InChI
- InChI=1S/C20H24N4O3/c1-13(22-18(25)12-21)20(27)24-10-4-7-17(24)19(26)23-16-9-8-14-5-2-3-6-15(14)11-16/h2-3,5-6,8-9,11,13,17H,4,7,10,12,21H2,1H3,(H,22,25)(H,23,26)/t13-,17-/m0/s1
- IUPAC Name
- (2S)-1-[(2S)-2-(2-aminoacetamido)propanoyl]-N-(naphthalen-2-yl)pyrrolidine-2-carboxamide
- SMILES
- [H][C@@](C)(NC(=O)CN)C(=O)N1CCC[C@@]1([H])C(=O)NC1=CC=C2C=CC=CC2=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46937094
- PubChem Substance
- 99444284
- ChemSpider
- 25060358
- ZINC
- ZINC000053683227
- PDBe Ligand
- GA0
- PDB Entries
- 2dcm
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 0.0942 mg/mL ALOGPS logP 1.12 ALOGPS logP 0.48 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 12.49 Chemaxon pKa (Strongest Basic) 7.84 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 104.53 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 103.01 m3·mol-1 Chemaxon Polarizability 39.46 Å3 Chemaxon Number of Rings 3 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 + 0.9673 Blood Brain Barrier + 0.8769 Caco-2 permeable - 0.712 P-glycoprotein substrate Substrate 0.8177 P-glycoprotein inhibitor I Non-inhibitor 0.5704 P-glycoprotein inhibitor II Non-inhibitor 0.7304 Renal organic cation transporter Non-inhibitor 0.7723 CYP450 2C9 substrate Non-substrate 0.8336 CYP450 2D6 substrate Non-substrate 0.7271 CYP450 3A4 substrate Substrate 0.5408 CYP450 1A2 substrate Non-inhibitor 0.7881 CYP450 2C9 inhibitor Non-inhibitor 0.6816 CYP450 2D6 inhibitor Non-inhibitor 0.8512 CYP450 2C19 inhibitor Inhibitor 0.5458 CYP450 3A4 inhibitor Inhibitor 0.8127 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5354 Ames test Non AMES toxic 0.8087 Carcinogenicity Non-carcinogens 0.8392 Biodegradation Not ready biodegradable 0.988 Rat acute toxicity 2.4335 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9049 hERG inhibition (predictor II) Inhibitor 0.7433
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03xs-0349000000-67f6725b6bbe06e77b33 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0159000000-a4e43252b21c1c511edd Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03k9-7349000000-4e1c3e1146b01adb336a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000f-9783000000-1db0d177d714adbf6b15 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-006x-9720000000-650281be43f058d75bcd Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9230000000-40c87dcf6752e93f1bcb 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]- 181.97539 predictedDeepCCS 1.0 (2019) [M+H]+ 184.37096 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.28348 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsProlyl tripeptidyl peptidase
- Kind
- Protein
- Organism
- Porphyromonas gingivalis (strain ATCC BAA-308 / W83)
- Pharmacological action
- Unknown
- General Function
- Serine-type peptidase activity
- Specific Function
- Serine proteinase. Releases tripeptides from the free amino terminus of proteins. Has a requirement for Pro in the P1 position, but is inactivated by Pro in the P1' position.
- Gene Name
- ptpA
- Uniprot ID
- Q7MUW6
- Uniprot Name
- Prolyl tripeptidyl peptidase
- Molecular Weight
- 82265.855 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]
Drug created at September 15, 2010 21:26 / Updated at June 12, 2020 16:52