NAV

Tetrazolyl Histidine

Identification

Generic Name
Tetrazolyl Histidine
DrugBank Accession Number
DB02528
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 207.1927
Monoisotopic: 207.086857945
Chemical Formula
C7H9N7O
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMyoglobinNot AvailableHumans
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
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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
PubChem Compound
17754111
PubChem Substance
46505135
ChemSpider
16744139
ZINC
ZINC000058638991
PDBe Ligand
NZH
PDB Entries
1wvp

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility5.13 mg/mLALOGPS
logP-1.1ALOGPS
logP-1.8Chemaxon
logS-1.6ALOGPS
pKa (Strongest Acidic)7.41Chemaxon
pKa (Strongest Basic)6.34Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area115.37 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity63.46 m3·mol-1Chemaxon
Polarizability19.59 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9633
Caco-2 permeable+0.5239
P-glycoprotein substrateNon-substrate0.7006
P-glycoprotein inhibitor INon-inhibitor0.9311
P-glycoprotein inhibitor IINon-inhibitor0.8924
Renal organic cation transporterNon-inhibitor0.8495
CYP450 2C9 substrateNon-substrate0.8898
CYP450 2D6 substrateNon-substrate0.8429
CYP450 3A4 substrateNon-substrate0.7172
CYP450 1A2 substrateInhibitor0.528
CYP450 2C9 inhibitorNon-inhibitor0.8693
CYP450 2D6 inhibitorNon-inhibitor0.9051
CYP450 2C19 inhibitorNon-inhibitor0.8451
CYP450 3A4 inhibitorNon-inhibitor0.9083
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7393
Ames testAMES toxic0.6941
CarcinogenicityNon-carcinogens0.7022
BiodegradationNot ready biodegradable0.9867
Rat acute toxicity2.2536 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7755
hERG inhibition (predictor II)Non-inhibitor0.8812
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-056r-6910000000-76652a330e3dbe41f420
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-0590000000-65457100fa2d8defb8ce
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-4890000000-b9316207ff6cae76e979
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0bvl-0930000000-4edcc5e940a778b378ae
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bt9-3910000000-24889eeb3d35ab51876b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ik9-0900000000-d8bfa184e328be53400e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-055k-3900000000-a5a3db7db73088060141
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-142.45021
predicted
DeepCCS 1.0 (2019)
[M+H]+144.67311
predicted
DeepCCS 1.0 (2019)
[M+Na]+150.58562
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Myoglobin
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]
  3. 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