Tetrazolyl Histidine
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Identification
- Generic Name
- Tetrazolyl Histidine
- DrugBank Accession Number
- DB02528
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 207.1927
Monoisotopic: 207.086857945 - Chemical Formula
- C7H9N7O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMyoglobin 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 aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic nitrogen compounds
- Class
- Organonitrogen compounds
- Sub Class
- Amines
- Direct Parent
- Aralkylamines
- Alternative Parents
- N-substituted imidazoles / Tetrazoles / Heteroaromatic compounds / Azacyclic compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Aldehydes
- Substituents
- Aldehyde / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Azole / Carbonyl group / Heteroaromatic compound / Hydrocarbon derivative / Imidazole / N-substituted imidazole
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- OOFNCFXOGMDAEN-YFKPBYRVSA-N
- InChI
- InChI=1S/C7H9N7O/c8-5(3-15)1-6-2-14(4-9-6)7-10-12-13-11-7/h2-5H,1,8H2,(H,10,11,12,13)/t5-/m0/s1
- IUPAC Name
- (2S)-2-amino-3-[1-(2H-1,2,3,4-tetrazol-5-yl)-1H-imidazol-4-yl]propanal
- SMILES
- [H][C@](N)(CC1=CN(C=N1)C1=NNN=N1)C=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 17754111
- PubChem Substance
- 46505135
- ChemSpider
- 16744139
- ZINC
- ZINC000058638991
- PDBe Ligand
- NZH
- PDB Entries
- 1wvp
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 5.13 mg/mL ALOGPS logP -1.1 ALOGPS logP -1.8 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 7.41 Chemaxon pKa (Strongest Basic) 6.34 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 115.37 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 63.46 m3·mol-1 Chemaxon Polarizability 19.59 Å3 Chemaxon Number of Rings 2 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 + 1.0 Blood Brain Barrier + 0.9633 Caco-2 permeable + 0.5239 P-glycoprotein substrate Non-substrate 0.7006 P-glycoprotein inhibitor I Non-inhibitor 0.9311 P-glycoprotein inhibitor II Non-inhibitor 0.8924 Renal organic cation transporter Non-inhibitor 0.8495 CYP450 2C9 substrate Non-substrate 0.8898 CYP450 2D6 substrate Non-substrate 0.8429 CYP450 3A4 substrate Non-substrate 0.7172 CYP450 1A2 substrate Inhibitor 0.528 CYP450 2C9 inhibitor Non-inhibitor 0.8693 CYP450 2D6 inhibitor Non-inhibitor 0.9051 CYP450 2C19 inhibitor Non-inhibitor 0.8451 CYP450 3A4 inhibitor Non-inhibitor 0.9083 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7393 Ames test AMES toxic 0.6941 Carcinogenicity Non-carcinogens 0.7022 Biodegradation Not ready biodegradable 0.9867 Rat acute toxicity 2.2536 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7755 hERG inhibition (predictor II) Non-inhibitor 0.8812
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-056r-6910000000-76652a330e3dbe41f420 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4l-0590000000-65457100fa2d8defb8ce Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-4890000000-b9316207ff6cae76e979 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0bvl-0930000000-4edcc5e940a778b378ae Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0bt9-3910000000-24889eeb3d35ab51876b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0ik9-0900000000-d8bfa184e328be53400e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-055k-3900000000-a5a3db7db73088060141 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]- 142.45021 predictedDeepCCS 1.0 (2019) [M+H]+ 144.67311 predictedDeepCCS 1.0 (2019) [M+Na]+ 150.58562 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMyoglobin
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Oxygen transporter activity
- Specific Function
- Serves as a reserve supply of oxygen and facilitates the movement of oxygen within muscles.
- Gene Name
- MB
- Uniprot ID
- P02144
- Uniprot Name
- Myoglobin
- Molecular Weight
- 17183.725 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 July 02, 2020 13:18