4-AMINO-5-(2-METHYLPHENYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE

Identification

Generic Name
4-AMINO-5-(2-METHYLPHENYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE
DrugBank Accession Number
DB08069
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 206.267
Monoisotopic: 206.06261703
Chemical Formula
C9H10N4S
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMetallo-beta-lactamase L1Not AvailablePseudomonas maltophilia
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
Adverseeffects
Improve decision support & research outcomes
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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 phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Triazoles
Direct Parent
Phenyl-1,2,4-triazoles
Alternative Parents
Toluenes / Triazolines / Heteroaromatic compounds / Azacyclic compounds / Organosulfur compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
Substituents
Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Monocyclic benzene moiety / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Organosulfur compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
9GLA8V58ZZ
CAS number
Not Available
InChI Key
CUEYNOAJNUCBAP-UHFFFAOYSA-N
InChI
InChI=1S/C9H10N4S/c1-6-4-2-3-5-7(6)8-11-12-9(14)13(8)10/h2-5H,10H2,1H3,(H,12,14)
IUPAC Name
4-amino-3-(2-methylphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
SMILES
CC1=CC=CC=C1C1=NNC(=S)N1N

References

General References
Not Available
PubChem Compound
2405215
PubChem Substance
99444540
ChemSpider
1796123
ZINC
ZINC000006812656
PDBe Ligand
L13
PDB Entries
2hb9

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 Solubility0.296 mg/mLALOGPS
logP1.93ALOGPS
logP2.4ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)7.5ChemAxon
pKa (Strongest Basic)3.33ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area53.65 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity61.35 m3·mol-1ChemAxon
Polarizability21.47 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9802
Blood Brain Barrier+0.9319
Caco-2 permeable+0.5323
P-glycoprotein substrateNon-substrate0.8187
P-glycoprotein inhibitor INon-inhibitor0.8955
P-glycoprotein inhibitor IINon-inhibitor0.9896
Renal organic cation transporterNon-inhibitor0.9208
CYP450 2C9 substrateNon-substrate0.7511
CYP450 2D6 substrateNon-substrate0.8536
CYP450 3A4 substrateNon-substrate0.7304
CYP450 1A2 substrateInhibitor0.8112
CYP450 2C9 inhibitorNon-inhibitor0.5659
CYP450 2D6 inhibitorNon-inhibitor0.8502
CYP450 2C19 inhibitorInhibitor0.5163
CYP450 3A4 inhibitorNon-inhibitor0.8789
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6717
Ames testNon AMES toxic0.5899
CarcinogenicityNon-carcinogens0.8054
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.2009 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9555
hERG inhibition (predictor II)Non-inhibitor0.8072
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Drugtargets2
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Kind
Protein
Organism
Pseudomonas maltophilia
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Has a high activity against imipenem.
Gene Name
Not Available
Uniprot ID
P52700
Uniprot Name
Metallo-beta-lactamase L1
Molecular Weight
30800.635 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 21:28 / Updated at June 12, 2020 16:52