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

Identification

Generic Name
4-{[5-(CYCLOHEXYLMETHOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE
DrugBank Accession Number
DB07685
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 402.471
Monoisotopic: 402.14740929
Chemical Formula
C18H22N6O3S
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCyclin-dependent kinase 2Not AvailableHumans
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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 / Aminopyrimidines and derivatives / Alkyl aryl ethers / Organosulfonamides / Triazoles / Heteroaromatic compounds / Aminosulfonyl compounds / Secondary amines
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Substituents
1,2,4-triazole / Alkyl aryl ether / Amine / Aminopyrimidine / Aminosulfonyl compound / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenesulfonamide
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Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
NMAZGYDYIYLSLJ-UHFFFAOYSA-N
InChI
InChI=1S/C18H22N6O3S/c19-28(25,26)15-8-6-14(7-9-15)22-16-10-17(23-18-20-12-21-24(16)18)27-11-13-4-2-1-3-5-13/h6-10,12-13,22H,1-5,11H2,(H2,19,25,26)
IUPAC Name
4-{[5-(cyclohexylmethoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzene-1-sulfonamide
SMILES
NS(=O)(=O)C1=CC=C(NC2=CC(OCC3CCCCC3)=NC3=NC=NN23)C=C1

References

General References
Not Available
PubChem Compound
23586145
PubChem Substance
99444156
ChemSpider
21395290
BindingDB
11447
ChEMBL
CHEMBL206109
ZINC
ZINC000014948094
PDBe Ligand
DT1
PDB Entries
2c6i

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.0131 mg/mLALOGPS
logP3.31ALOGPS
logP2.9Chemaxon
logS-4.5ALOGPS
pKa (Strongest Acidic)10.76Chemaxon
pKa (Strongest Basic)-0.47Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area124.5 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity116.02 m3·mol-1Chemaxon
Polarizability41.37 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9963
Blood Brain Barrier+0.9232
Caco-2 permeable-0.5929
P-glycoprotein substrateNon-substrate0.7675
P-glycoprotein inhibitor INon-inhibitor0.7374
P-glycoprotein inhibitor IINon-inhibitor0.74
Renal organic cation transporterNon-inhibitor0.7085
CYP450 2C9 substrateNon-substrate0.76
CYP450 2D6 substrateNon-substrate0.8233
CYP450 3A4 substrateNon-substrate0.6048
CYP450 1A2 substrateNon-inhibitor0.5856
CYP450 2C9 inhibitorNon-inhibitor0.6224
CYP450 2D6 inhibitorNon-inhibitor0.8622
CYP450 2C19 inhibitorNon-inhibitor0.5421
CYP450 3A4 inhibitorInhibitor0.7653
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5679
Ames testNon AMES toxic0.6489
CarcinogenicityNon-carcinogens0.813
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.3722 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8657
hERG inhibition (predictor II)Non-inhibitor0.6675
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

Targets

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Details
1. Cyclin-dependent kinase 2
Kind
Protein
Organism
Humans
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. [Article]

Drug created at September 15, 2010 21:24 / Updated at June 12, 2020 16:52