Cyclo(prolylglycyl)
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Identification
- Generic Name
- Cyclo(prolylglycyl)
- DrugBank Accession Number
- DB04541
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 154.1665
Monoisotopic: 154.074227574 - Chemical Formula
- C7H10N2O2
- Synonyms
- (S)-Hexahydropyrrolo(1,2-a)pyrazine-1,4-dione-4-17O
- Cyclo(pro-gly)
- Cyclo(pro-O-gly)
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UChitinase B Not Available Serratia marcescens - 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 alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Alpha amino acids and derivatives
- Alternative Parents
- 2,5-dioxopiperazines / N-alkylpiperazines / Tertiary carboxylic acid amides / Pyrrolidines / Secondary carboxylic acid amides / Lactams / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides show 2 more
- Substituents
- 1,4-diazinane / 2,5-dioxopiperazine / Aliphatic heteropolycyclic compound / Alpha-amino acid or derivatives / Azacycle / Carbonyl group / Carboxamide group / Dioxopiperazine / Hydrocarbon derivative / Lactam show 12 more
- Molecular Framework
- Aliphatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- W7O69J5F2B
- CAS number
- 97011-16-0
- InChI Key
- OWOHLURDBZHNGG-YFKPBYRVSA-N
- InChI
- InChI=1S/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11)/t5-/m0/s1
- IUPAC Name
- (8aS)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione
- SMILES
- [H][C@@]12CCCN1C(=O)CNC2=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 126154
- PubChem Substance
- 46504964
- ChemSpider
- 112149
- ChEMBL
- CHEMBL360216
- ZINC
- ZINC000000402826
- PDBe Ligand
- GIO
- PDB Entries
- 1w1p
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 197.0 mg/mL ALOGPS logP -1.6 ALOGPS logP -1.4 Chemaxon logS 0.11 ALOGPS pKa (Strongest Acidic) 11.35 Chemaxon pKa (Strongest Basic) -4.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 49.41 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 37.79 m3·mol-1 Chemaxon Polarizability 15.11 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 + 0.9798 Blood Brain Barrier + 0.9867 Caco-2 permeable - 0.6026 P-glycoprotein substrate Substrate 0.5 P-glycoprotein inhibitor I Non-inhibitor 0.7357 P-glycoprotein inhibitor II Non-inhibitor 0.9666 Renal organic cation transporter Non-inhibitor 0.5671 CYP450 2C9 substrate Non-substrate 0.8973 CYP450 2D6 substrate Non-substrate 0.6042 CYP450 3A4 substrate Non-substrate 0.5303 CYP450 1A2 substrate Non-inhibitor 0.8054 CYP450 2C9 inhibitor Non-inhibitor 0.9212 CYP450 2D6 inhibitor Non-inhibitor 0.9231 CYP450 2C19 inhibitor Non-inhibitor 0.8527 CYP450 3A4 inhibitor Non-inhibitor 0.993 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.935 Ames test Non AMES toxic 0.7915 Carcinogenicity Non-carcinogens 0.9521 Biodegradation Not ready biodegradable 0.9808 Rat acute toxicity 2.2647 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8671 hERG inhibition (predictor II) Non-inhibitor 0.9265
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0900000000-a9aaab95aaebd771751f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0900000000-08706c02b0a3dc2a1d80 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0f6x-9700000000-6d51553b877b2cf81118 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0ab9-7900000000-b887741fb10f4b48cd77 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-9100000000-e7eb0d274898f5249244 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9200000000-d841e4934f4c8553ea4d 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]- 130.8373226 predictedDarkChem Lite v0.1.0 [M-H]- 130.22237 predictedDeepCCS 1.0 (2019) [M+H]+ 131.3915226 predictedDarkChem Lite v0.1.0 [M+H]+ 132.99245 predictedDeepCCS 1.0 (2019) [M+Na]+ 130.9486226 predictedDarkChem Lite v0.1.0 [M+Na]+ 142.18294 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsChitinase B
- Kind
- Protein
- Organism
- Serratia marcescens
- Pharmacological action
- Unknown
- General Function
- Chitinase activity
- Specific Function
- Not Available
- Gene Name
- chiB
- Uniprot ID
- P11797
- Uniprot Name
- Chitinase B
- Molecular Weight
- 55463.97 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52