N-[4-(4-nitrophenylphospho)butanoyl]-D-alanine
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Identification
- Generic Name
- N-[4-(4-nitrophenylphospho)butanoyl]-D-alanine
- DrugBank Accession Number
- DB08377
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 360.2564
Monoisotopic: 360.072252042 - Chemical Formula
- C13H17N2O8P
- Synonyms
- N-[4-(4-nitrophenylphospho)butyryl]-D-alanine
- p-nitrophenyl phosphonobutanoyl D-alanine
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 - 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
- Alanine and derivatives / Nitrobenzenes / Phenoxy compounds / Nitroaromatic compounds / Phosphonic acid esters / N-acyl amines / Organic phosphonic acids / Secondary carboxylic acid amides / Propargyl-type 1,3-dipolar organic compounds / Carboxylic acids show 9 more
- Substituents
- Alanine or derivatives / Allyl-type 1,3-dipolar organic compound / Aromatic homomonocyclic compound / Benzenoid / C-nitro compound / Carbonyl group / Carboxamide group / Carboxylic acid / Fatty acyl / Fatty amide show 24 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- N-[4-(4-nitrophenylphospho)butanoyl]alanine, N-acyl-L-alanine (CHEBI:59565)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- KBXXIYHMPQZHCH-SECBINFHSA-N
- InChI
- InChI=1S/C13H17N2O8P/c1-9(13(17)18)14-12(16)3-2-8-24(21,22)23-11-6-4-10(5-7-11)15(19)20/h4-7,9H,2-3,8H2,1H3,(H,14,16)(H,17,18)(H,21,22)/t9-/m1/s1
- IUPAC Name
- (2R)-2-{4-[hydroxy(4-nitrophenoxy)phosphoryl]butanamido}propanoic acid
- SMILES
- C[C@@H](NC(=O)CCCP(O)(=O)OC1=CC=C(C=C1)[N+]([O-])=O)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1kn2
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 0.108 mg/mL ALOGPS logP 0.44 ALOGPS logP 0.46 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 1.8 Chemaxon pKa (Strongest Basic) -1.8 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 9 Chemaxon Refractivity 80.72 m3·mol-1 Chemaxon Polarizability 32.21 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
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00dl-3294000000-066a427b1908912be2cc 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]- 168.75165 predictedDeepCCS 1.0 (2019) [M+H]+ 171.10963 predictedDeepCCS 1.0 (2019) [M+Na]+ 178.31532 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]
Drug created at September 15, 2010 21:31 / Updated at June 12, 2020 16:52