5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE

Identification

Name
5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE
Accession Number
DB07664
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
LFR1253W75
CAS number
Not Available
Weight
Average: 425.436
Monoisotopic: 425.054020485
Chemical Formula
C15H13F2N7O2S2
InChI Key
ARIOBGGRZJITQX-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

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCasein kinase I isoform gamma-3Not AvailableHuman
USTE20-like serine/threonine-protein kinaseNot AvailableHuman
UCalcium/calmodulin-dependent protein kinase type IVNot AvailableHuman
UDual specificity protein kinase CLK3Not AvailableHuman
UAbelson tyrosine-protein kinase 2Not 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
5330812
PubChem Substance
99444135
ChemSpider
4487963
BindingDB
6878
ChEMBL
CHEMBL261720
HET
DKI
PDB Entries
2chl / 2j51 / 2jfl / 2w4o / 2wu6 / 3hmi / 3lj1 / 4aaa / 4fzf / 4qmp

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 Solubility0.00875 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
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 benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzenesulfonamides
Direct Parent
Benzenesulfonamides
Alternative Parents
Benzenesulfonyl compounds / Aniline and substituted anilines / Fluorobenzenes / Organosulfonamides / Aryl fluorides / Triazoles / Heteroaromatic compounds / Aminosulfonyl compounds / Secondary amines / Azacyclic compounds
show 5 more
Substituents
Benzenesulfonamide / Benzenesulfonyl group / Aniline or substituted anilines / Fluorobenzene / Halobenzene / Aryl fluoride / Aryl halide / Organosulfonic acid amide / Azole / Organic sulfonic acid or derivatives
show 20 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not 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 ...
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 acti...
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 ...
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, ce...
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 December 01, 2017 15:54