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Identification
NameTricyclazole
Accession NumberDB02891  (EXPT00658)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
Synonyms
2,7,8,9-tricyclazole
5-methyl-1,2,4-triazolo(3,4-b)(1,3)benzothiazole
5-methyl-1,2,4-triazolo(3,4-b)benzothiazole
Beam
Tricyclazone
External Identifiers
  • EL-291
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIIR7U3MEU7VR
CAS number41814-78-2
WeightAverage: 189.237
Monoisotopic: 189.036067929
Chemical FormulaC9H7N3S
InChI KeyDQJCHOQLCLEDLL-UHFFFAOYSA-N
InChI
InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3
IUPAC Name
12-methyl-7-thia-2,4,5-triazatricyclo[6.4.0.0²,⁶]dodeca-1(12),3,5,8,10-pentaene
SMILES
CC1=C2N3C=NN=C3SC2=CC=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenyl-1,3,4-triazoles. These are organic compounds containing a 1,3,4-triazole substituted by a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassTriazoles
Direct ParentPhenyl-1,3,4-triazoles
Alternative Parents
Substituents
  • Phenyl-1,3,4-triazole
  • Phenyl-1,2,4-triazole
  • 1,3-benzothiazole
  • Triazolothiazole
  • Benzenoid
  • Heteroaromatic compound
  • Thiazole
  • Azacycle
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9665
Blood Brain Barrier+0.9216
Caco-2 permeable-0.5145
P-glycoprotein substrateNon-substrate0.7358
P-glycoprotein inhibitor INon-inhibitor0.9328
P-glycoprotein inhibitor IINon-inhibitor0.9451
Renal organic cation transporterNon-inhibitor0.827
CYP450 2C9 substrateNon-substrate0.8328
CYP450 2D6 substrateNon-substrate0.8667
CYP450 3A4 substrateNon-substrate0.7132
CYP450 1A2 substrateInhibitor0.8519
CYP450 2C9 inhibitorNon-inhibitor0.8777
CYP450 2D6 inhibitorNon-inhibitor0.8665
CYP450 2C19 inhibitorNon-inhibitor0.8485
CYP450 3A4 inhibitorNon-inhibitor0.7534
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6135
Ames testAMES toxic0.5155
CarcinogenicityNon-carcinogens0.8763
BiodegradationNot ready biodegradable0.9765
Rat acute toxicity2.7031 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8911
hERG inhibition (predictor II)Non-inhibitor0.9397
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.6 mg/mLALOGPS
logP1.35ALOGPS
logP1.16ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)0.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.19 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity64.88 m3·mol-1ChemAxon
Polarizability18.84 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
Comments
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23