4-NITRO-BENZYLPHOSPHONOBUTANOYL-GLYCINE
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Identification
- Generic Name
- 4-NITRO-BENZYLPHOSPHONOBUTANOYL-GLYCINE
- DrugBank Accession Number
- DB08409
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 360.2564
Monoisotopic: 360.072252042 - Chemical Formula
- C13H17N2O8P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UIg gamma-1 chain C region Not Available Humans UIg gamma-2 chain C region Not Available Humans - 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 n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- N-acyl-alpha amino acids
- Alternative Parents
- Nitrobenzenes / Nitroaromatic compounds / N-acyl amines / Phosphonic acid esters / Organic phosphonic acids / Secondary carboxylic acid amides / Carboxylic acids / Monocarboxylic acids and derivatives / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds show 6 more
- Substituents
- Allyl-type 1,3-dipolar organic compound / Aromatic homomonocyclic compound / Benzenoid / C-nitro compound / Carbonyl group / Carboxamide group / Carboxylic acid / Fatty acyl / Fatty amide / Hydrocarbon derivative show 21 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- C-nitro compound, organic phosphonate, N-acylglycine (CHEBI:63748)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- LNMNPGKCSJFAGN-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H17N2O8P/c16-12(14-8-13(17)18)2-1-7-24(21,22)23-9-10-3-5-11(6-4-10)15(19)20/h3-6H,1-2,7-9H2,(H,14,16)(H,17,18)(H,21,22)
- IUPAC Name
- 2-(4-{hydroxy[(4-nitrophenyl)methoxy]phosphoryl}butanamido)acetic acid
- SMILES
- OC(=O)CNC(=O)CCC[P@@](O)(=O)OCC1=CC=C(C=C1)[N+]([O-])=O
References
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 0.145 mg/mL ALOGPS logP 0.19 ALOGPS logP 0.0081 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 1.88 Chemaxon pKa (Strongest Basic) -1.9 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 156.07 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 81.06 m3·mol-1 Chemaxon Polarizability 32.46 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 - 0.9579 Blood Brain Barrier + 0.7969 Caco-2 permeable - 0.6396 P-glycoprotein substrate Non-substrate 0.54 P-glycoprotein inhibitor I Non-inhibitor 0.7586 P-glycoprotein inhibitor II Non-inhibitor 0.9027 Renal organic cation transporter Non-inhibitor 0.9314 CYP450 2C9 substrate Non-substrate 0.8199 CYP450 2D6 substrate Non-substrate 0.8221 CYP450 3A4 substrate Non-substrate 0.6018 CYP450 1A2 substrate Non-inhibitor 0.8182 CYP450 2C9 inhibitor Non-inhibitor 0.7123 CYP450 2D6 inhibitor Non-inhibitor 0.8952 CYP450 2C19 inhibitor Non-inhibitor 0.6616 CYP450 3A4 inhibitor Non-inhibitor 0.9314 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8385 Ames test AMES toxic 0.5624 Carcinogenicity Non-carcinogens 0.8104 Biodegradation Ready biodegradable 0.5767 Rat acute toxicity 2.5595 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7311 hERG inhibition (predictor II) Non-inhibitor 0.6387
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000f-4194000000-c858d2bde1f8ef5c2e08 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]- 197.0230981 predictedDarkChem Lite v0.1.0 [M-H]- 166.79787 predictedDeepCCS 1.0 (2019) [M+H]+ 197.2537981 predictedDarkChem Lite v0.1.0 [M+H]+ 169.15587 predictedDeepCCS 1.0 (2019) [M+Na]+ 197.1910981 predictedDarkChem Lite v0.1.0 [M+Na]+ 175.24901 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsIg gamma-1 chain C region
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Immunoglobulin receptor binding
- Specific Function
- Not Available
- Gene Name
- IGHG1
- Uniprot ID
- P01857
- Uniprot Name
- Ig gamma-1 chain C region
- Molecular Weight
- 36105.695 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]
2. DetailsIg gamma-2 chain C region
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Immunoglobulin receptor binding
- Specific Function
- Not Available
- Gene Name
- IGHG2
- Uniprot ID
- P01859
- Uniprot Name
- Ig gamma-2 chain C region
- Molecular Weight
- 35900.445 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 21:31 / Updated at June 12, 2020 16:52