Identification
Name5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE
Accession NumberDB07664
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
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
CategoriesNot Available
UNIILFR1253W75
CAS numberNot Available
WeightAverage: 425.436
Monoisotopic: 425.054020485
Chemical FormulaC15H13F2N7O2S2
InChI KeyARIOBGGRZJITQX-UHFFFAOYSA-N
InChI
InChI=1S/C15H13F2N7O2S2/c16-10-2-1-3-11(17)12(10)21-15(27)24-13(18)22-14(23-24)20-8-4-6-9(7-5-8)28(19,25)26/h1-7H,(H,21,27)(H2,19,25,26)(H3,18,20,22,23)
IUPAC Name
5-amino-N-(2,6-difluorophenyl)-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbothioamide
SMILES
NC1=NC(NC2=CC=C(C=C2)S(N)(=O)=O)=NN1C(=S)NC1=C(F)C=CC=C1F
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Casein kinase I isoform gamma-3ProteinunknownNot AvailableHumanQ9Y6M4 details
STE20-like serine/threonine-protein kinaseProteinunknownNot AvailableHumanQ9H2G2 details
Calcium/calmodulin-dependent protein kinase type IVProteinunknownNot AvailableHumanQ16566 details
Dual specificity protein kinase CLK3ProteinunknownNot AvailableHumanP49761 details
Abelson tyrosine-protein kinase 2ProteinunknownNot AvailableHumanP42684 details
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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00875 mg/mLALOGPS
logP2.94ALOGPS
logP2.57ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)8.99ChemAxon
pKa (Strongest Basic)-0.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area140.95 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity106.51 m3·mol-1ChemAxon
Polarizability38.86 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9712
Blood Brain Barrier+0.8501
Caco-2 permeable+0.6103
P-glycoprotein substrateNon-substrate0.867
P-glycoprotein inhibitor INon-inhibitor0.804
P-glycoprotein inhibitor IINon-inhibitor0.9247
Renal organic cation transporterNon-inhibitor0.8122
CYP450 2C9 substrateNon-substrate0.8072
CYP450 2D6 substrateNon-substrate0.7223
CYP450 3A4 substrateNon-substrate0.6879
CYP450 1A2 substrateNon-inhibitor0.5847
CYP450 2C9 inhibitorNon-inhibitor0.6084
CYP450 2D6 inhibitorNon-inhibitor0.8505
CYP450 2C19 inhibitorNon-inhibitor0.6646
CYP450 3A4 inhibitorNon-inhibitor0.5111
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6071
Ames testNon AMES toxic0.7007
CarcinogenicityNon-carcinogens0.846
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4172 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9448
hERG inhibition (predictor II)Non-inhibitor0.7465
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassBenzene and substituted derivatives
Direct ParentBenzenesulfonamides
Alternative ParentsBenzenesulfonyl compounds / Aniline and substituted anilines / Fluorobenzenes / Primary aromatic amines / Organosulfonamides / Aryl fluorides / Triazoles / Heteroaromatic compounds / Aminosulfonyl compounds / Azacyclic compounds
SubstituentsBenzenesulfonamide / Benzenesulfonyl group / Aniline or substituted anilines / Fluorobenzene / Halobenzene / Aryl fluoride / Aryl halide / Primary aromatic amine / Organosulfonic acid amide / Azole
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Protein serine/threonine kinase activity
Specific Function:
Serine/threonine-protein kinase. Casein kinases are operationally defined by their preferential utilization of acidic proteins such as caseins as substrates. It can phosphorylate a large number of proteins. Participates in Wnt signaling. Regulates fast synaptic transmission mediated by glutamate (By similarity).
Gene Name:
CSNK1G3
Uniprot ID:
Q9Y6M4
Uniprot Name:
Casein kinase I isoform gamma-3
Molecular Weight:
51388.15 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 ]
Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Protein serine/threonine kinase activity
Specific Function:
Mediates apoptosis and actin stress fiber dissolution.
Gene Name:
SLK
Uniprot ID:
Q9H2G2
Uniprot Name:
STE20-like serine/threonine-protein kinase
Molecular Weight:
142693.96 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 ]
Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Calmodulin-dependent protein kinase activity
Specific Function:
Calcium/calmodulin-dependent protein kinase that operates in the calcium-triggered CaMKK-CaMK4 signaling cascade and regulates, mainly by phosphorylation, the activity of several transcription activators, such as CREB1, MEF2D, JUN and RORA, which play pivotal roles in immune response, inflammation, and memory consolidation. In the thymus, regulates the CD4(+)/CD8(+) double positive thymocytes s...
Gene Name:
CAMK4
Uniprot ID:
Q16566
Uniprot Name:
Calcium/calmodulin-dependent protein kinase type IV
Molecular Weight:
51925.05 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 ]
Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Protein tyrosine kinase activity
Specific Function:
Dual specificity kinase acting on both serine/threonine and tyrosine-containing substrates. Phosphorylates serine- and arginine-rich (SR) proteins of the spliceosomal complex. May be a constituent of a network of regulatory mechanisms that enable SR proteins to control RNA splicing and can cause redistribution of SR proteins from speckles to a diffuse nucleoplasmic distribution. Phosphorylates ...
Gene Name:
CLK3
Uniprot ID:
P49761
Uniprot Name:
Dual specificity protein kinase CLK3
Molecular Weight:
73514.365 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 ]
Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Receptor binding
Specific Function:
Non-receptor tyrosine-protein kinase that plays an ABL1-overlapping role in key processes linked to cell growth and survival such as cytoskeleton remodeling in response to extracellular stimuli, cell motility and adhesion and receptor endocytosis. Coordinates actin remodeling through tyrosine phosphorylation of proteins controlling cytoskeleton dynamics like MYH10 (involved in movement); CTTN (...
Gene Name:
ABL2
Uniprot ID:
P42684
Uniprot Name:
Abelson tyrosine-protein kinase 2
Molecular Weight:
128341.935 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 15:24 / Updated on June 11, 2017 21:10