Tricyclazole

Identification

Name
Tricyclazole
Accession Number
DB02891  (EXPT00658)
Type
Small Molecule
Groups
Experimental, Investigational
Description
Not 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 IDs
EL-291
Categories
UNII
R7U3MEU7VR
CAS number
41814-78-2
Weight
Average: 189.237
Monoisotopic: 189.036067929
Chemical Formula
C9H7N3S
InChI Key
DQJCHOQLCLEDLL-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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB31809
KEGG Compound
C18492
PubChem Compound
39040
PubChem Substance
46504734
ChemSpider
35726
ChEBI
81783
ChEMBL
CHEMBL357021
HET
BEA

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2Active Not RecruitingTreatmentHodgkins Disease (HD) / Lymphoma, Hodgkins1
1, 2CompletedTreatmentMalignant Lymphomas1
1, 2CompletedTreatmentMantle Cell Lymphoma (MCL) / Non-Hodgkin's Lymphoma (NHL)1
2CompletedTreatmentDisseminated Sclerosis / Relapsing Remitting Multiple Sclerosis (RRMS)1
2RecruitingTreatmentFollicular Lymphoma (FL) / Lymphoma, Large B-Cell, Diffuse (DLBCL) / Lymphoma, Mantle-Cell1
2Unknown StatusTreatmentLymphoma, Mantle-Cell1
3RecruitingTreatmentRelapsed Follicular Lymphoma1

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 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 RuleNoChemAxon
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)

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

Taxonomy

Description
This compound belongs to the class of organic compounds known as triazolobenzothiazoles. These are compound containing a triazole ring fused to the benzene or the thiazole moiety of the benzothiazole ring system.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzotriazoles
Sub Class
Triazolobenzothiazoles
Direct Parent
Triazolobenzothiazoles
Alternative Parents
Benzothiazoles / Triazolothiazoles / Benzenoids / Triazoles / Thiazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
Substituents
Triazolobenzothiazole / 1,3-benzothiazole / Triazolothiazole / Benzenoid / Heteroaromatic compound / 1,2,4-triazole / Thiazole / Azole / Azacycle / Organic nitrogen compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
triazolobenzothiazole (CHEBI:81783) / Pesticides (C18492)

Drug created on June 13, 2005 07:24 / Updated on November 09, 2017 03:20