NAV

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

Generic 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
DrugBank Accession Number
DB07622
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 437.518
Monoisotopic: 437.163393705
Chemical Formula
C21H23N7O2S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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 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
1,4-diazinane / 2,4,5-trisubstituted 1,3-thiazole / Amine / Aromatic heteropolycyclic compound / Aryl ketone / Azacycle / Benzenoid / Carbonic acid derivative / Carbonyl group / Heteroaromatic compound
show 16 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
1,3-thiazole, N-methylpiperazine, indenopyrazole (CHEBI:41766)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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-(2,4-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

References

General References
Not Available
PubChem Compound
5288018
PubChem Substance
99444093
ChemSpider
4450263
BindingDB
6051
ChEMBL
CHEMBL325023
ZINC
ZINC000000595002
PDBe Ligand
D42
PDB Entries
2b52

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 Solubility0.0303 mg/mLALOGPS
logP2.06ALOGPS
logP1.44Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)8.74Chemaxon
pKa (Strongest Basic)6.85Chemaxon
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/MSsplash10-000i-0000900000-8bf5bc196b3afcb611b5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-1201900000-adb2c7e985a0a99505b8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000b-0180900000-34ed4179516a2574804c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000t-9334300000-3a810e92813ec37c3b13
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9401100000-40e7ff606cdeea901de5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0aba-2029200000-ab80186abd5b2c8f290f
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-201.91396
predicted
DeepCCS 1.0 (2019)
[M+H]+204.27196
predicted
DeepCCS 1.0 (2019)
[M+Na]+211.36215
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. 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