4-{[5-(CYCLOHEXYLAMINO)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE

Identification

Name
4-{[5-(CYCLOHEXYLAMINO)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE
Accession Number
DB07686
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: 387.459
Monoisotopic: 387.147743641
Chemical Formula
C17H21N7O2S
InChI Key
VPOGRVWIIVMWRI-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

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCyclin-dependent 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
23586146
PubChem Substance
99444157
ChemSpider
21395289
BindingDB
11449
ChEMBL
CHEMBL203569
HET
DT2
PDB Entries
2c6k

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 Solubility0.024 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
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
Triazolopyrimidines / Benzenesulfonyl compounds / Aniline and substituted anilines / Secondary alkylarylamines / Aminopyrimidines and derivatives / Organosulfonamides / Imidolactams / Triazoles / Heteroaromatic compounds / Aminosulfonyl compounds
show 4 more
Substituents
Benzenesulfonamide / Benzenesulfonyl group / Triazolopyrimidine / Aniline or substituted anilines / Aminopyrimidine / Secondary aliphatic/aromatic amine / Pyrimidine / Organosulfonic acid amide / Imidolactam / Azole
show 19 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Details
1. Cyclin-dependent kinase 2
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, N...
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 December 01, 2017 15:54