N-[(BENZYLOXY)CARBONYL]-L-CYSTEINYLGLYCINE
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Identification
- Generic Name
- N-[(BENZYLOXY)CARBONYL]-L-CYSTEINYLGLYCINE
- DrugBank Accession Number
- DB08199
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 312.342
Monoisotopic: 312.077992322 - Chemical Formula
- C13H16N2O5S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMetallo-beta-lactamase L1 Not Available Pseudomonas maltophilia - 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
- N-acyl-alpha amino acids / Cysteine and derivatives / Alpha amino acid amides / Benzyloxycarbonyls / Carbamate esters / Secondary carboxylic acid amides / Organic carbonic acids and derivatives / Monocarboxylic acids and derivatives / Carboxylic acids / Alkylthiols show 5 more
- Substituents
- Alkylthiol / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Aromatic homomonocyclic compound / Benzenoid / Benzyloxycarbonyl / Carbamic acid ester / Carbonic acid derivative / Carbonyl group show 17 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
- DHTSUHYTYUXMOL-JTQLQIEISA-N
- InChI
- InChI=1S/C13H16N2O5S/c16-11(17)6-14-12(18)10(8-21)15-13(19)20-7-9-4-2-1-3-5-9/h1-5,10,21H,6-8H2,(H,14,18)(H,15,19)(H,16,17)/t10-/m0/s1
- IUPAC Name
- 2-[(2R)-2-{[(benzyloxy)carbonyl]amino}-3-sulfanylpropanamido]acetic acid
- SMILES
- [H][C@@](CS)(NC(=O)OCC1=CC=CC=C1)C(=O)NCC(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 15942661
- PubChem Substance
- 99444670
- ChemSpider
- 13085330
- ZINC
- ZINC000024777153
- PDBe Ligand
- MP2
- PDB Entries
- 2fu9
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 0.194 mg/mL ALOGPS logP 0.99 ALOGPS logP 0.53 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 3.54 Chemaxon pKa (Strongest Basic) -5.5 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 104.73 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 76.71 m3·mol-1 Chemaxon Polarizability 30.38 Å3 Chemaxon Number of Rings 1 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 + 0.6545 Blood Brain Barrier + 0.563 Caco-2 permeable - 0.7502 P-glycoprotein substrate Substrate 0.5153 P-glycoprotein inhibitor I Non-inhibitor 0.8057 P-glycoprotein inhibitor II Non-inhibitor 0.9589 Renal organic cation transporter Non-inhibitor 0.9279 CYP450 2C9 substrate Non-substrate 0.8291 CYP450 2D6 substrate Non-substrate 0.8386 CYP450 3A4 substrate Non-substrate 0.7451 CYP450 1A2 substrate Non-inhibitor 0.8604 CYP450 2C9 inhibitor Non-inhibitor 0.883 CYP450 2D6 inhibitor Non-inhibitor 0.8597 CYP450 2C19 inhibitor Non-inhibitor 0.8623 CYP450 3A4 inhibitor Non-inhibitor 0.8047 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.895 Ames test Non AMES toxic 0.5675 Carcinogenicity Non-carcinogens 0.9152 Biodegradation Not ready biodegradable 0.8443 Rat acute toxicity 2.0503 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9753 hERG inhibition (predictor II) Non-inhibitor 0.891
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9240000000-cb84a47cbaf985f80d3a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0f76-9500000000-f2386962fe01b4c57f6f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0900000000-31dd4fca39c6317c8b0d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9820000000-07f8b6d5f73f5fde853a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0aec-4920000000-4490181f686e473411f1 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9300000000-fd3eb9dbba3cfe3cd496 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-9800000000-eebca4a8f275ff1eff04 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]- 164.71695 predictedDeepCCS 1.0 (2019) [M+H]+ 167.07498 predictedDeepCCS 1.0 (2019) [M+Na]+ 173.16814 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMetallo-beta-lactamase L1
- Kind
- Protein
- Organism
- Pseudomonas maltophilia
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Has a high activity against imipenem.
- Gene Name
- Not Available
- Uniprot ID
- P52700
- Uniprot Name
- Metallo-beta-lactamase L1
- Molecular Weight
- 30800.635 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 21:29 / Updated at June 12, 2020 16:52