NAV

N-(1,4-dihydro-5H-tetrazol-5-ylidene)-9-oxo-9H-xanthene-2-sulfonamide

Identification

Generic Name
N-(1,4-dihydro-5H-tetrazol-5-ylidene)-9-oxo-9H-xanthene-2-sulfonamide
DrugBank Accession Number
DB04698
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 343.317
Monoisotopic: 343.037524491
Chemical Formula
C14H9N5O4S
Synonyms
  • 9-Oxo-N-(2H-tetrazol-5-yl)-9H-xanthene-2-sulfonamide
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
U3-dehydroquinate dehydrataseNot AvailableHelicobacter pylori (strain ATCC 700392 / 26695)
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 xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzopyrans
Sub Class
1-benzopyrans
Direct Parent
Xanthones
Alternative Parents
Chromones / Pyranones and derivatives / Organosulfonamides / Benzenoids / Tetrazoles / Heteroaromatic compounds / Aminosulfonyl compounds / Oxacyclic compounds / Azacyclic compounds / Organopnictogen compounds
show 4 more
Substituents
Aminosulfonyl compound / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Chromone / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide
show 14 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
353522-10-8
InChI Key
HJWYZPGYPZNDTN-UHFFFAOYSA-N
InChI
InChI=1S/C14H9N5O4S/c20-13-9-3-1-2-4-11(9)23-12-6-5-8(7-10(12)13)24(21,22)17-14-15-18-19-16-14/h1-7H,(H2,15,16,17,18,19)
IUPAC Name
N-(4,5-dihydro-1H-1,2,3,4-tetrazol-5-ylidene)-9-oxo-9H-xanthene-2-sulfonamide
SMILES
[H]N(C1=NN([H])N=N1)S(=O)(=O)C1=CC2=C(OC3=CC=CC=C3C2=O)C=C1

References

General References
Not Available
PubChem Compound
6102777
PubChem Substance
46508103
ChemSpider
4810282
BindingDB
50182477
ChEMBL
CHEMBL202311
ZINC
ZINC000013681668
PDBe Ligand
GAJ
PDB Entries
2c4w

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 Solubility0.118 mg/mLALOGPS
logP1.37ALOGPS
logP2.29Chemaxon
logS-3.5ALOGPS
pKa (Strongest Acidic)-1.2Chemaxon
pKa (Strongest Basic)7.77Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area121.58 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity108.13 m3·mol-1Chemaxon
Polarizability31.42 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.978
Blood Brain Barrier+0.5718
Caco-2 permeable-0.598
P-glycoprotein substrateNon-substrate0.6507
P-glycoprotein inhibitor INon-inhibitor0.8171
P-glycoprotein inhibitor IINon-inhibitor0.8984
Renal organic cation transporterNon-inhibitor0.7688
CYP450 2C9 substrateNon-substrate0.7384
CYP450 2D6 substrateNon-substrate0.8339
CYP450 3A4 substrateNon-substrate0.6384
CYP450 1A2 substrateNon-inhibitor0.6637
CYP450 2C9 inhibitorNon-inhibitor0.6687
CYP450 2D6 inhibitorNon-inhibitor0.8589
CYP450 2C19 inhibitorNon-inhibitor0.6949
CYP450 3A4 inhibitorNon-inhibitor0.5692
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7658
Ames testNon AMES toxic0.7055
CarcinogenicityNon-carcinogens0.7079
BiodegradationNot ready biodegradable0.9969
Rat acute toxicity2.3093 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.874
hERG inhibition (predictor II)Non-inhibitor0.85
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-MSsplash10-0pb9-9688000000-5eedfbf950ca8fe9dfb3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-6446dfb07c80bec83d54
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-10438d6be89eefb63d3b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0039000000-b522bc4986de541ad339
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0039000000-bfb2bd42752826a0b097
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ay1-4944000000-8506a4e817d83df5fc44
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0920000000-bd89562783c5123d66fb
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]-166.8355
predicted
DeepCCS 1.0 (2019)
[M+H]+169.1935
predicted
DeepCCS 1.0 (2019)
[M+Na]+176.28525
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. 3-dehydroquinate dehydratase
Kind
Protein
Organism
Helicobacter pylori (strain ATCC 700392 / 26695)
Pharmacological action
Unknown
General Function
3-dehydroquinate dehydratase activity
Specific Function
Catalyzes a trans-dehydration via an enolate intermediate.
Gene Name
aroQ
Uniprot ID
Q48255
Uniprot Name
3-dehydroquinate dehydratase
Molecular Weight
18483.21 Da
References
  1. 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 11, 2007 17:49 / Updated at June 12, 2020 16:52