(3R)-3-{[(Benzyloxy)carbonyl]amino}-2-oxo-4-phenylbutane-1-diazonium
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Identification
- Generic Name
- (3R)-3-{[(Benzyloxy)carbonyl]amino}-2-oxo-4-phenylbutane-1-diazonium
- DrugBank Accession Number
- DB02766
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 324.3538
Monoisotopic: 324.134816457 - Chemical Formula
- C18H18N3O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UStreptopain Not Available Streptococcus pyogenes - 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 phenylbutylamines. These are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Phenylbutylamines
- Direct Parent
- Phenylbutylamines
- Alternative Parents
- Benzyloxycarbonyls / Amphetamines and derivatives / Carbamate esters / Ketones / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Organic cations
- Substituents
- Amphetamine or derivatives / Aromatic homomonocyclic compound / Benzyloxycarbonyl / Carbamic acid ester / Carbonyl group / Hydrocarbon derivative / Ketone / Organic cation / Organic nitrogen compound / Organic oxide
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- VLIGBVLLNSWVMI-MRXNPFEDSA-O
- InChI
- InChI=1S/C18H17N3O3/c19-20-12-17(22)16(11-14-7-3-1-4-8-14)21-18(23)24-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2/p+1/t16-/m1/s1
- IUPAC Name
- (3R)-3-{[(benzyloxy)carbonyl]amino}-2-oxo-4-phenylbutane-1-diazonium
- SMILES
- O=C(N[C@H](CC1=CC=CC=C1)C(=O)C[N+]#N)OCC1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 131704219
- PubChem Substance
- 46508107
- ChemSpider
- 20119279
- ZINC
- ZINC000103562579
- PDBe Ligand
- ZFB
- PDB Entries
- 1pvj
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 logP 3.59 Chemaxon pKa (Strongest Acidic) 7.73 Chemaxon pKa (Strongest Basic) -9 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 83.55 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 109.71 m3·mol-1 Chemaxon Polarizability 33.26 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 + 0.9906 Blood Brain Barrier + 0.951 Caco-2 permeable - 0.5206 P-glycoprotein substrate Non-substrate 0.6524 P-glycoprotein inhibitor I Inhibitor 0.5139 P-glycoprotein inhibitor II Non-inhibitor 0.6358 Renal organic cation transporter Non-inhibitor 0.7949 CYP450 2C9 substrate Non-substrate 0.8447 CYP450 2D6 substrate Non-substrate 0.8073 CYP450 3A4 substrate Non-substrate 0.6358 CYP450 1A2 substrate Inhibitor 0.5752 CYP450 2C9 inhibitor Non-inhibitor 0.7648 CYP450 2D6 inhibitor Non-inhibitor 0.8532 CYP450 2C19 inhibitor Inhibitor 0.648 CYP450 3A4 inhibitor Non-inhibitor 0.8901 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6101 Ames test AMES toxic 0.5776 Carcinogenicity Non-carcinogens 0.7069 Biodegradation Not ready biodegradable 0.7024 Rat acute toxicity 2.3290 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8691 hERG inhibition (predictor II) Non-inhibitor 0.7009
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0gi3-7920000000-b27de9d5dcff1b0cbce7 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]- 152.53938 predictedDeepCCS 1.0 (2019) [M+H]+ 154.89738 predictedDeepCCS 1.0 (2019) [M+Na]+ 162.32782 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsStreptopain
- Kind
- Protein
- Organism
- Streptococcus pyogenes
- Pharmacological action
- Unknown
- General Function
- Cysteine-type peptidase activity
- Specific Function
- Important streptococcal virulence factor which cleaves human fibronectin and degrades vitronectin. Also cleaves human IL1B precursor to form biologically active IL1B. Can induce apoptosis in human ...
- Gene Name
- speB
- Uniprot ID
- P0C0J0
- Uniprot Name
- Streptopain
- Molecular Weight
- 43174.095 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 December 14, 2023 19:14