Z-Ala Prolinal
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Identification
- Generic Name
- Z-Ala Prolinal
- DrugBank Accession Number
- DB04033
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 320.3404
Monoisotopic: 320.13722176 - Chemical Formula
- C16H20N2O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UProlyl endopeptidase Pep Not Available Myxococcus xanthus - 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
- Proline and derivatives / N-acyl-L-alpha-amino acids / Alpha amino acid amides / Benzyloxycarbonyls / Pyrrolidine carboxylic acids / N-acylpyrrolidines / Tertiary carboxylic acid amides / Carbamate esters / Organic carbonic acids and derivatives / Azacyclic compounds show 7 more
- Substituents
- Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Benzyloxycarbonyl / Carbamic acid ester / Carbonic acid derivative / Carbonyl group show 21 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- P6X7ZC6L89
- CAS number
- Not Available
- InChI Key
- RSSOZTMMMIWOJB-AAEUAGOBSA-N
- InChI
- InChI=1S/C16H20N2O5/c1-11(14(19)18-9-5-8-13(18)15(20)21)17-16(22)23-10-12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,17,22)(H,20,21)/t11-,13-/m0/s1
- IUPAC Name
- (2S)-1-[(2S)-2-{[(benzyloxy)carbonyl]amino}propanoyl]pyrrolidine-2-carboxylic acid
- SMILES
- [H][C@@](C)(NC(=O)OCC1=CC=CC=C1)C(=O)N1CCC[C@@]1([H])C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5388928
- PubChem Substance
- 46508805
- ChemSpider
- 4534974
- ZINC
- ZINC000001575977
- PDBe Ligand
- ZAH
- PDB Entries
- 2bkl
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 0.897 mg/mL ALOGPS logP 0.97 ALOGPS logP 1.32 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 3.63 Chemaxon pKa (Strongest Basic) -4.4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 95.94 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 81.16 m3·mol-1 Chemaxon Polarizability 32.82 Å3 Chemaxon Number of Rings 2 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 + 0.8051 Blood Brain Barrier - 0.7042 Caco-2 permeable - 0.7731 P-glycoprotein substrate Substrate 0.6851 P-glycoprotein inhibitor I Non-inhibitor 0.7325 P-glycoprotein inhibitor II Inhibitor 0.5 Renal organic cation transporter Non-inhibitor 0.7937 CYP450 2C9 substrate Non-substrate 0.7823 CYP450 2D6 substrate Non-substrate 0.8392 CYP450 3A4 substrate Non-substrate 0.6065 CYP450 1A2 substrate Non-inhibitor 0.7182 CYP450 2C9 inhibitor Non-inhibitor 0.9055 CYP450 2D6 inhibitor Non-inhibitor 0.917 CYP450 2C19 inhibitor Non-inhibitor 0.6394 CYP450 3A4 inhibitor Non-inhibitor 0.8093 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6734 Ames test Non AMES toxic 0.8659 Carcinogenicity Non-carcinogens 0.9505 Biodegradation Not ready biodegradable 0.8566 Rat acute toxicity 1.9366 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9145 hERG inhibition (predictor II) Non-inhibitor 0.7933
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-054o-9450000000-5b3edddad180e28b837c Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-1926000000-76700711ac169b0f220d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0159-4905000000-5c11c267f1a6d808932f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00r5-9801000000-73ac506b8b1645526d32 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-7900000000-3beb3a152d362048c117 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9100000000-11f4e174d4e0bef98f3e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-9810000000-ed16dc81df37aafa6d7a 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]- 169.14012 predictedDeepCCS 1.0 (2019) [M+H]+ 171.49812 predictedDeepCCS 1.0 (2019) [M+Na]+ 178.0278 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsProlyl endopeptidase Pep
- Kind
- Protein
- Organism
- Myxococcus xanthus
- Pharmacological action
- Unknown
- General Function
- Serine-type exopeptidase activity
- Specific Function
- Not Available
- Gene Name
- pep
- Uniprot ID
- Q9X5N2
- Uniprot Name
- Prolyl endopeptidase Pep
- Molecular Weight
- 76847.12 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52