2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide

Identification

Name
2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide
Accession Number
DB07358
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 346.431
Monoisotopic: 346.06705048
Chemical Formula
C14H14N6OS2
InChI Key
JEBOJMQHVUEKBE-UHFFFAOYSA-N
InChI
InChI=1S/C14H14N6OS2/c1-8-6-22-13(17-8)18-12(21)10-5-9(3-4-11(10)15)23-14-19-16-7-20(14)2/h3-7H,15H2,1-2H3,(H,17,18,21)
IUPAC Name
2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide
SMILES
CN1C=NN=C1SC1=CC=C(N)C(=C1)C(=O)NC1=NC(C)=CS1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGlucokinaseNot AvailableHuman
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
PubChem Compound
9819610
PubChem Substance
99443829
ChemSpider
7995359
BindingDB
50248442
ChEMBL
CHEMBL489514
HET
AJB
PDB Entries
3fr0

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.172 mg/mLALOGPS
logP2.1ALOGPS
logP2.38ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)9.57ChemAxon
pKa (Strongest Basic)1.98ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area98.72 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity95.79 m3·mol-1ChemAxon
Polarizability35.06 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8439
Blood Brain Barrier+0.8981
Caco-2 permeable+0.5467
P-glycoprotein substrateNon-substrate0.7934
P-glycoprotein inhibitor INon-inhibitor0.8265
P-glycoprotein inhibitor IINon-inhibitor0.8353
Renal organic cation transporterNon-inhibitor0.8709
CYP450 2C9 substrateNon-substrate0.85
CYP450 2D6 substrateNon-substrate0.8544
CYP450 3A4 substrateNon-substrate0.6414
CYP450 1A2 substrateInhibitor0.7538
CYP450 2C9 inhibitorInhibitor0.5336
CYP450 2D6 inhibitorNon-inhibitor0.901
CYP450 2C19 inhibitorNon-inhibitor0.5302
CYP450 3A4 inhibitorNon-inhibitor0.8285
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7384
Ames testNon AMES toxic0.5617
CarcinogenicityNon-carcinogens0.86
BiodegradationNot ready biodegradable0.9692
Rat acute toxicity2.3482 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9902
hERG inhibition (predictor II)Non-inhibitor0.6151
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 diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
Kingdom
Organic compounds
Super Class
Organosulfur compounds
Class
Thioethers
Sub Class
Aryl thioethers
Direct Parent
Diarylthioethers
Alternative Parents
Aminobenzoic acids and derivatives / Anthranilamides / M-sulfanylbenzoic acids and derivatives / Benzoyl derivatives / Aniline and substituted anilines / Thiophenol ethers / 2,4-disubstituted thiazoles / Heteroaromatic compounds / Triazoles / Vinylogous amides
show 9 more
Substituents
Diarylthioether / Aminobenzoic acid or derivatives / Anthranilamide / M-sulfanylbenzoic acid or derivatives / Benzamide / Benzoic acid or derivatives / Benzoyl / Thiophenol ether / Aniline or substituted anilines / 2,4-disubstituted 1,3-thiazole
show 24 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Details
1. Glucokinase
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Glucose binding
Specific Function
Catalyzes the initial step in utilization of glucose by the beta-cell and liver at physiological glucose concentration. Glucokinase has a high Km for glucose, and so it is effective only when gluco...
Gene Name
GCK
Uniprot ID
P35557
Uniprot Name
Glucokinase
Molecular Weight
52191.07 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. [PubMed:10592235]

Drug created on September 15, 2010 15:20 / Updated on December 01, 2017 15:49