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Identification
Name4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE
Accession NumberDB07688
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers 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
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 388.444
Monoisotopic: 388.131759226
Chemical FormulaC17H20N6O3S
InChI KeyInChIKey=RPJIMTALCNCQLV-UHFFFAOYSA-N
InChI
InChI=1S/C17H20N6O3S/c18-27(24,25)14-8-6-12(7-9-14)21-15-10-16(22-17-19-11-20-23(15)17)26-13-4-2-1-3-5-13/h6-11,13,21H,1-5H2,(H2,18,24,25)
IUPAC Name
4-{[5-(cyclohexyloxy)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzene-1-sulfonamide
SMILES
NS(=O)(=O)C1=CC=C(NC2=CC(OC3CCCCC3)=NC3=NC=NN23)C=C1
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonamides
Direct ParentBenzenesulfonamides
Alternative Parents
Substituents
  • Benzenesulfonamide
  • Triazolopyrimidine
  • Aminopyrimidine
  • Alkyl aryl ether
  • Pyrimidine
  • Heteroaromatic compound
  • Aminosulfonyl compound
  • 1,2,4-triazole
  • Triazole
  • Sulfonyl
  • Sulfonic acid derivative
  • Sulfonamide
  • Azole
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Ether
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9016
Caco-2 permeable-0.5626
P-glycoprotein substrateNon-substrate0.7769
P-glycoprotein inhibitor INon-inhibitor0.7196
P-glycoprotein inhibitor IINon-inhibitor0.8763
Renal organic cation transporterNon-inhibitor0.7539
CYP450 2C9 substrateNon-substrate0.7768
CYP450 2D6 substrateNon-substrate0.8309
CYP450 3A4 substrateNon-substrate0.5869
CYP450 1A2 substrateNon-inhibitor0.5623
CYP450 2C9 inhibitorNon-inhibitor0.6687
CYP450 2D6 inhibitorNon-inhibitor0.8927
CYP450 2C19 inhibitorNon-inhibitor0.5521
CYP450 3A4 inhibitorNon-inhibitor0.5279
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5769
Ames testNon AMES toxic0.656
CarcinogenicityNon-carcinogens0.7886
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.3853 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8372
hERG inhibition (predictor II)Non-inhibitor0.6609
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0311 mg/mLALOGPS
logP2.86ALOGPS
logP2.58ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)10.76ChemAxon
pKa (Strongest Basic)-0.22ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area124.5 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity111.29 m3·mol-1ChemAxon
Polarizability39.19 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Metal ion binding
Specific Function:
Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, NPAT, EZH2. Interacts with cyclins A, B1, B3, D, or E. Triggers duplication of centrosomes and DNA. Acts at the G1-S transition to promote the E2F transcriptional program and the initiation of DNA synt...
Gene Name:
CDK2
Uniprot ID:
P24941
Molecular Weight:
33929.215 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:
Not Available
Specific Function:
Essential for the control of the cell cycle at the G1/S (start) and the G2/M (mitosis) transitions.
Gene Name:
CCNA2
Uniprot ID:
P20248
Molecular Weight:
48550.365 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 ]
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Drug created on September 15, 2010 15:24 / Updated on September 16, 2013 18:07