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

Identification

Name
2-(methylamino)-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide
Accession Number
DB08118
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: 360.457
Monoisotopic: 360.082700544
Chemical Formula
C15H16N6OS2
InChI Key
XRJAKERBMMBUGR-UHFFFAOYSA-N
InChI
InChI=1S/C15H16N6OS2/c1-9-7-23-14(18-9)19-13(22)11-6-10(4-5-12(11)16-2)24-15-20-17-8-21(15)3/h4-8,16H,1-3H3,(H,18,19,22)
IUPAC Name
N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)benzamide
SMILES
CNC1=C(C=C(SC2=NN=CN2C)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
25229552
PubChem Substance
99444589
ChemSpider
23336229
BindingDB
50248535
ChEMBL
CHEMBL490961
HET
LOI
PDB Entries
3goi

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 Solubility0.0908 mg/mLALOGPS
logP2.52ALOGPS
logP2.68ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)9.55ChemAxon
pKa (Strongest Basic)2.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area84.73 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity101.28 m3·mol-1ChemAxon
Polarizability37.23 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8063
Blood Brain Barrier+0.8879
Caco-2 permeable+0.5588
P-glycoprotein substrateNon-substrate0.7964
P-glycoprotein inhibitor INon-inhibitor0.6448
P-glycoprotein inhibitor IINon-inhibitor0.5982
Renal organic cation transporterNon-inhibitor0.8784
CYP450 2C9 substrateNon-substrate0.7945
CYP450 2D6 substrateNon-substrate0.8232
CYP450 3A4 substrateNon-substrate0.5837
CYP450 1A2 substrateInhibitor0.7718
CYP450 2C9 inhibitorInhibitor0.6881
CYP450 2D6 inhibitorNon-inhibitor0.8944
CYP450 2C19 inhibitorInhibitor0.5466
CYP450 3A4 inhibitorNon-inhibitor0.6103
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8731
Ames testNon AMES toxic0.6302
CarcinogenicityNon-carcinogens0.8404
BiodegradationNot ready biodegradable0.9701
Rat acute toxicity2.3908 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9815
hERG inhibition (predictor II)Non-inhibitor0.549
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 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 / M-sulfanylbenzoic acids and derivatives / Anthranilamides / Thiophenol ethers / Phenylalkylamines / Aniline and substituted anilines / Benzoyl derivatives / 2,4-disubstituted thiazoles / Secondary alkylarylamines / Vinylogous amides
show 10 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 / Phenylalkylamine
show 26 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 15:28 / Updated on December 01, 2017 16:00