N-(2-METHOXYETHYL)-4-({4-[2-METHYL-1-(1-METHYLETHYL)-1H-IMIDAZOL-5-YL]PYRIMIDIN-2-YL}AMINO)BENZENESULFONAMIDE

Identification

Name
N-(2-METHOXYETHYL)-4-({4-[2-METHYL-1-(1-METHYLETHYL)-1H-IMIDAZOL-5-YL]PYRIMIDIN-2-YL}AMINO)BENZENESULFONAMIDE
Accession Number
DB07790
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: 430.524
Monoisotopic: 430.178709418
Chemical Formula
C20H26N6O3S
InChI Key
LDXLQEXLXZCYSR-UHFFFAOYSA-N
InChI
InChI=1S/C20H26N6O3S/c1-14(2)26-15(3)22-13-19(26)18-9-10-21-20(25-18)24-16-5-7-17(8-6-16)30(27,28)23-11-12-29-4/h5-10,13-14,23H,11-12H2,1-4H3,(H,21,24,25)
IUPAC Name
N-(2-methoxyethyl)-4-({4-[2-methyl-1-(propan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)benzene-1-sulfonamide
SMILES
COCCNS(=O)(=O)C1=CC=C(NC2=NC(=CC=N2)C2=CN=C(C)N2C(C)C)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
24963033
PubChem Substance
99444261
ChemSpider
24698537
BindingDB
50263028
ChEMBL
CHEMBL478409
HET
FRT
PDB Entries
2w05

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 Solubility0.137 mg/mLALOGPS
logP2.21ALOGPS
logP1.91ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)10.61ChemAxon
pKa (Strongest Basic)6.25ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area111.03 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity115.35 m3·mol-1ChemAxon
Polarizability46.66 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.7345
Caco-2 permeable-0.7
P-glycoprotein substrateSubstrate0.6492
P-glycoprotein inhibitor IInhibitor0.6157
P-glycoprotein inhibitor IIInhibitor0.5919
Renal organic cation transporterNon-inhibitor0.7444
CYP450 2C9 substrateNon-substrate0.6928
CYP450 2D6 substrateNon-substrate0.7301
CYP450 3A4 substrateSubstrate0.5727
CYP450 1A2 substrateNon-inhibitor0.5861
CYP450 2C9 inhibitorNon-inhibitor0.5317
CYP450 2D6 inhibitorNon-inhibitor0.8591
CYP450 2C19 inhibitorNon-inhibitor0.6367
CYP450 3A4 inhibitorInhibitor0.689
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7371
Ames testNon AMES toxic0.6428
CarcinogenicityNon-carcinogens0.7038
BiodegradationNot ready biodegradable0.9956
Rat acute toxicity2.4829 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8238
hERG inhibition (predictor II)Inhibitor0.5927
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 / 1,2,5-trisubstituted imidazoles / Aminopyrimidines and derivatives / Organosulfonamides / N-substituted imidazoles / Heteroaromatic compounds / Aminosulfonyl compounds / Secondary amines / Dialkyl ethers
show 4 more
Substituents
Benzenesulfonamide / Benzenesulfonyl group / 1,2,5-trisubstituted-imidazole / Trisubstituted imidazole / Aniline or substituted anilines / Aminopyrimidine / N-substituted imidazole / Pyrimidine / Organosulfonic acid amide / Azole
show 21 more
Molecular Framework
Aromatic heteromonocyclic 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 15:26 / Updated on December 01, 2017 15:56