NAV

3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

Identification

Generic Name
3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
DrugBank Accession Number
DB06889
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 288.328
Monoisotopic: 288.079329726
Chemical Formula
C12H12N6OS
Synonyms
Not Available
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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
UBeta-lactamaseNot AvailableEscherichia coli
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 thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Thienopyrimidines
Sub Class
Not Available
Direct Parent
Thienopyrimidines
Alternative Parents
Pyrimidones / Thiophenes / Tetrazoles / Heteroaromatic compounds / Lactams / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides
show 1 more
Substituents
Aromatic heteropolycyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Lactam / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound
show 7 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
QSBQXAOOVSQABJ-UHFFFAOYSA-N
InChI
InChI=1S/C12H12N6OS/c19-12-10-7-3-1-2-4-8(7)20-11(10)13-6-18(12)5-9-14-16-17-15-9/h6H,1-5H2,(H,14,15,16,17)
IUPAC Name
4-[(1H-1,2,3,4-tetrazol-5-yl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one
SMILES
O=C1N(CC2=NN=NN2)C=NC2=C1C1=C(CCCC1)S2

References

General References
Not Available
PubChem Compound
6458152
PubChem Substance
99443360
ChemSpider
4960380
ChEMBL
CHEMBL1213446
ZINC
ZINC000004511491
PDBe Ligand
1CE
PDB Entries
6mia / 6mnp

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 Solubility0.122 mg/mLALOGPS
logP1.19ALOGPS
logP1.53Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)4.1Chemaxon
pKa (Strongest Basic)-0.024Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area87.13 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity77.68 m3·mol-1Chemaxon
Polarizability28.49 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9769
Blood Brain Barrier+0.9573
Caco-2 permeable+0.5162
P-glycoprotein substrateSubstrate0.5222
P-glycoprotein inhibitor INon-inhibitor0.5075
P-glycoprotein inhibitor IINon-inhibitor0.7415
Renal organic cation transporterInhibitor0.5144
CYP450 2C9 substrateNon-substrate0.7853
CYP450 2D6 substrateNon-substrate0.7835
CYP450 3A4 substrateSubstrate0.5585
CYP450 1A2 substrateInhibitor0.5361
CYP450 2C9 inhibitorInhibitor0.5743
CYP450 2D6 inhibitorNon-inhibitor0.7775
CYP450 2C19 inhibitorInhibitor0.7351
CYP450 3A4 inhibitorInhibitor0.8252
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9379
Ames testAMES toxic0.5135
CarcinogenicityNon-carcinogens0.8949
BiodegradationNot ready biodegradable0.9894
Rat acute toxicity2.4083 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7215
hERG inhibition (predictor II)Non-inhibitor0.5533
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-4590000000-893f9f6aece361a5fbe3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-9c6484bc44f07ba3ff27
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0190000000-9e5bd3eaf70b2fd11c95
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-ef3c388c0cbacac5523f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a73-0290000000-9d5bfad371bc741408aa
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001r-0290000000-ed2d79a1ea5b292377fd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004l-3190000000-1161b317fa289eb6ee37
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]-158.77887
predicted
DeepCCS 1.0 (2019)
[M+H]+161.17442
predicted
DeepCCS 1.0 (2019)
[M+Na]+167.13947
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Beta-lactamase
Kind
Protein
Organism
Escherichia coli
Pharmacological action
Unknown
General Function
Beta-lactamase activity
Specific Function
Not Available
Gene Name
blaCTX-M-9a
Uniprot ID
Q9L5C8
Uniprot Name
Beta-lactamase
Molecular Weight
30951.03 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 15, 2010 21:17 / Updated at June 12, 2020 16:52