Ethylaminobenzylmethylcarbonyl Group
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Identification
- Generic Name
- Ethylaminobenzylmethylcarbonyl Group
- DrugBank Accession Number
- DB03090
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 304.3841
Monoisotopic: 304.178692644 - Chemical Formula
- C17H24N2O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCandidapepsin-2 Not Available Yeast - 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- XGTNRXVUBSVMCM-CABCVRRESA-N
- InChI
- InChI=1S/C17H24N2O3/c1-2-3-9-15(17(21)22)19-11-10-18-14(16(19)20)12-13-7-5-4-6-8-13/h4-8,14-15,18H,2-3,9-12H2,1H3,(H,21,22)/t14-,15+/m1/s1
- IUPAC Name
- (2S)-2-[(3R)-3-benzyl-2-oxopiperazin-1-yl]hexanoic acid
- SMILES
- [H][C@@](CCCC)(N1CCN[C@]([H])(CC2=CC=CC=C2)C1=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 131704229
- PubChem Substance
- 46508025
- ChemSpider
- 59051562
- ZINC
- ZINC000098209320
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 0.781 mg/mL ALOGPS logP 0.33 ALOGPS logP 0.042 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 3.86 Chemaxon pKa (Strongest Basic) 6.89 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 69.64 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 83.84 m3·mol-1 Chemaxon Polarizability 33.75 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 + 1.0 Blood Brain Barrier + 0.9325 Caco-2 permeable + 0.8064 P-glycoprotein substrate Non-substrate 0.5385 P-glycoprotein inhibitor I Non-inhibitor 0.88 P-glycoprotein inhibitor II Non-inhibitor 0.9238 Renal organic cation transporter Non-inhibitor 0.7676 CYP450 2C9 substrate Non-substrate 0.7799 CYP450 2D6 substrate Non-substrate 0.5 CYP450 3A4 substrate Non-substrate 0.767 CYP450 1A2 substrate Inhibitor 0.8382 CYP450 2C9 inhibitor Non-inhibitor 0.928 CYP450 2D6 inhibitor Non-inhibitor 0.6368 CYP450 2C19 inhibitor Non-inhibitor 0.827 CYP450 3A4 inhibitor Non-inhibitor 0.9346 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.736 Ames test Non AMES toxic 0.9389 Carcinogenicity Non-carcinogens 0.6771 Biodegradation Not ready biodegradable 0.6797 Rat acute toxicity 2.5500 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8717 hERG inhibition (predictor II) Non-inhibitor 0.7904
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-0019000000-975f506596d59809cfba Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0916000000-81db350bd75f4d50a869 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-5493000000-29b5e31bdc4363a3d8aa Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0pb9-5793000000-ffd7078942788f165711 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01ox-9500000000-0668aa76129f2b18e737 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-9421000000-c5306e88d37cd69e0764 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]- 174.71898 predictedDeepCCS 1.0 (2019) [M+H]+ 177.07698 predictedDeepCCS 1.0 (2019) [M+Na]+ 183.51727 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCandidapepsin-2
- Kind
- Protein
- Organism
- Yeast
- Pharmacological action
- Unknown
- General Function
- Drug binding
- Specific Function
- Secreted aspartic peptidases (SAPs) are a group of ten acidic hydrolases considered as key virulence factors. These enzymes supply the fungus with nutrient amino acids as well as are able to degrad...
- Gene Name
- SAP2
- Uniprot ID
- P0DJ06
- Uniprot Name
- Candidapepsin-2
- Molecular Weight
- 42315.655 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52