Identification
Name4-{[5-(CYCLOHEXYLAMINO)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE
Accession NumberDB07686
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
UNIINot Available
CAS numberNot Available
WeightAverage: 387.459
Monoisotopic: 387.147743641
Chemical FormulaC17H21N7O2S
InChI KeyVPOGRVWIIVMWRI-UHFFFAOYSA-N
InChI
InChI=1S/C17H21N7O2S/c18-27(25,26)14-8-6-13(7-9-14)22-16-10-15(21-12-4-2-1-3-5-12)23-17-19-11-20-24(16)17/h6-12,22H,1-5H2,(H2,18,25,26)(H,19,20,21,23)
IUPAC Name
4-{[5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzene-1-sulfonamide
SMILES
NS(=O)(=O)C1=CC=C(NC2=CC(NC3CCCCC3)=NC3=NC=NN23)C=C1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Cyclin-dependent kinase 2ProteinunknownNot AvailableHumanP24941 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 Solubility0.024 mg/mLALOGPS
logP2.9ALOGPS
logP2.21ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)10.76ChemAxon
pKa (Strongest Basic)1.52ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area127.3 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity115.02 m3·mol-1ChemAxon
Polarizability40.58 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9013
Caco-2 permeable-0.5951
P-glycoprotein substrateNon-substrate0.6556
P-glycoprotein inhibitor INon-inhibitor0.8461
P-glycoprotein inhibitor IINon-inhibitor0.8459
Renal organic cation transporterNon-inhibitor0.7031
CYP450 2C9 substrateNon-substrate0.7883
CYP450 2D6 substrateNon-substrate0.8296
CYP450 3A4 substrateNon-substrate0.6444
CYP450 1A2 substrateInhibitor0.5815
CYP450 2C9 inhibitorNon-inhibitor0.7041
CYP450 2D6 inhibitorNon-inhibitor0.8758
CYP450 2C19 inhibitorNon-inhibitor0.6348
CYP450 3A4 inhibitorNon-inhibitor0.6524
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.766
Ames testNon AMES toxic0.66
CarcinogenicityNon-carcinogens0.8926
BiodegradationNot ready biodegradable0.9972
Rat acute toxicity2.4286 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8069
hERG inhibition (predictor II)Non-inhibitor0.6343
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 ParentsTriazolopyrimidines / Benzenesulfonyl compounds / Aniline and substituted anilines / Secondary alkylarylamines / Aminopyrimidines and derivatives / Organosulfonamides / Imidolactams / Triazoles / Heteroaromatic compounds / Aminosulfonyl compounds
SubstituentsBenzenesulfonamide / Benzenesulfonyl group / Triazolopyrimidine / Aniline or substituted anilines / Aminopyrimidine / Secondary aliphatic/aromatic amine / Pyrimidine / Organosulfonic acid amide / Imidolactam / Azole
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot 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
Uniprot Name:
Cyclin-dependent kinase 2
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 ]
Drug created on September 15, 2010 15:24 / Updated on June 11, 2017 21:10