Nd1-Phosphonohistidine
Star0
Identification
- Generic Name
- Nd1-Phosphonohistidine
- DrugBank Accession Number
- DB01899
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 236.1424
Monoisotopic: 236.043631989 - Chemical Formula
- C6H11N3O5P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPhosphocarrier protein HPr Not Available Bacillus subtilis (strain 168) - 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 histidine and derivatives. These are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Histidine and derivatives
- Alternative Parents
- L-alpha-amino acids / Aralkylamines / N-substituted imidazoles / Heteroaromatic compounds / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organic oxides show 4 more
- Substituents
- Alpha-amino acid / Amine / Amino acid / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Azole / Carbonyl group / Carboxylic acid / Heteroaromatic compound show 16 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- VOHVXLVXSYAFOA-YFKPBYRVSA-O
- InChI
- InChI=1S/C6H10N3O5P/c7-5(6(10)11)1-4-2-8-3-9(4)15(12,13)14/h2-3,5H,1,7H2,(H,10,11)(H2,12,13,14)/p+1/t5-/m0/s1
- IUPAC Name
- 5-[(2S)-2-amino-2-carboxyethyl]-1-phosphono-1H-imidazol-3-ium
- SMILES
- N[C@@H](CC1=C[NH+]=CN1P(O)(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1jem / 1nsp / 1nsq / 1pfh / 2vme / 4uhn / 6e4z / 7s1b
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 1.79 mg/mL ALOGPS logP -1.7 ALOGPS logP -6.3 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 0.27 Chemaxon pKa (Strongest Basic) 8.98 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 139.92 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 49.1 m3·mol-1 Chemaxon Polarizability 19.79 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9888 Blood Brain Barrier - 0.5112 Caco-2 permeable - 0.65 P-glycoprotein substrate Non-substrate 0.6489 P-glycoprotein inhibitor I Non-inhibitor 0.9732 P-glycoprotein inhibitor II Non-inhibitor 0.9958 Renal organic cation transporter Non-inhibitor 0.9643 CYP450 2C9 substrate Non-substrate 0.7483 CYP450 2D6 substrate Non-substrate 0.8186 CYP450 3A4 substrate Non-substrate 0.7201 CYP450 1A2 substrate Non-inhibitor 0.8654 CYP450 2C9 inhibitor Non-inhibitor 0.9009 CYP450 2D6 inhibitor Non-inhibitor 0.9056 CYP450 2C19 inhibitor Non-inhibitor 0.8898 CYP450 3A4 inhibitor Non-inhibitor 0.9333 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9959 Ames test Non AMES toxic 0.5747 Carcinogenicity Non-carcinogens 0.8986 Biodegradation Ready biodegradable 0.7872 Rat acute toxicity 2.3468 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9693 hERG inhibition (predictor II) Non-inhibitor 0.8844
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-03ec-5930000000-5a4c64d588e2799b5060 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]- 139.5718 predictedDeepCCS 1.0 (2019) [M+H]+ 141.96393 predictedDeepCCS 1.0 (2019) [M+Na]+ 147.87645 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsPhosphocarrier protein HPr
- Kind
- Protein
- Organism
- Bacillus subtilis (strain 168)
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- General (non sugar-specific) component of the phosphoenolpyruvate-dependent sugar phosphotransferase system (sugar PTS). This major carbohydrate active-transport system catalyzes the phosphorylatio...
- Gene Name
- ptsH
- Uniprot ID
- P08877
- Uniprot Name
- Phosphocarrier protein HPr
- Molecular Weight
- 9189.285 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52