1-(3-(2,4-DIMETHYLTHIAZOL-5-YL)-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)-3-(4-METHYLPIPERAZIN-1-YL)UREA

Identification

Name
1-(3-(2,4-DIMETHYLTHIAZOL-5-YL)-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)-3-(4-METHYLPIPERAZIN-1-YL)UREA
Accession Number
DB07622
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: 437.518
Monoisotopic: 437.163393705
Chemical Formula
C21H23N7O2S
InChI Key
KRKQVGZXTNLQSV-UHFFFAOYSA-N
InChI
InChI=1S/C21H23N7O2S/c1-11-20(31-12(2)22-11)18-16-17(24-25-18)13-5-4-6-14(15(13)19(16)29)23-21(30)26-28-9-7-27(3)8-10-28/h4-6H,7-10H2,1-3H3,(H,24,25)(H2,23,26,30)
IUPAC Name
3-[3-(dimethyl-1,3-thiazol-5-yl)-4-oxo-2H,4H-indeno[1,2-c]pyrazol-5-yl]-1-(4-methylpiperazin-1-yl)urea
SMILES
CN1CCN(CC1)NC(=O)NC1=CC=CC2=C1C(=O)C1=C(NN=C21)C1=C(C)N=C(C)S1

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
5288018
PubChem Substance
99444093
ChemSpider
4450263
BindingDB
6051
ChEMBL
CHEMBL325023
HET
D42
PDB Entries
2b52

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 Solubility0.0303 mg/mLALOGPS
logP2.06ALOGPS
logP1.54ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)8.74ChemAxon
pKa (Strongest Basic)6.63ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area106.25 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity120.75 m3·mol-1ChemAxon
Polarizability46.71 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9883
Blood Brain Barrier+0.7377
Caco-2 permeable-0.596
P-glycoprotein substrateSubstrate0.8236
P-glycoprotein inhibitor IInhibitor0.752
P-glycoprotein inhibitor IINon-inhibitor0.8382
Renal organic cation transporterNon-inhibitor0.7413
CYP450 2C9 substrateNon-substrate0.6423
CYP450 2D6 substrateNon-substrate0.7509
CYP450 3A4 substrateSubstrate0.6733
CYP450 1A2 substrateNon-inhibitor0.7791
CYP450 2C9 inhibitorInhibitor0.5
CYP450 2D6 inhibitorNon-inhibitor0.847
CYP450 2C19 inhibitorNon-inhibitor0.5788
CYP450 3A4 inhibitorNon-inhibitor0.6311
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5059
Ames testAMES toxic0.519
CarcinogenicityNon-carcinogens0.8448
BiodegradationNot ready biodegradable0.9939
Rat acute toxicity2.6117 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5718
hERG inhibition (predictor II)Inhibitor0.8567
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 2,4,5-trisubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Thiazoles
Direct Parent
2,4,5-trisubstituted thiazoles
Alternative Parents
Aryl ketones / N-methylpiperazines / Benzenoids / Vinylogous amides / Semicarbazides / Pyrazoles / Heteroaromatic compounds / Trialkylamines / Organic carbonic acids and derivatives / Azacyclic compounds
show 3 more
Substituents
2,4,5-trisubstituted 1,3-thiazole / Aryl ketone / N-methylpiperazine / N-alkylpiperazine / 1,4-diazinane / Piperazine / Benzenoid / Pyrazole / Semicarbazide / Heteroaromatic compound
show 16 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
1,3-thiazole, N-methylpiperazine, indenopyrazole (CHEBI:41766)

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 15:53