2-{4-[4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}-2-oxoethanol

Identification

Name
2-{4-[4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}-2-oxoethanol
Accession Number
DB07982
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: 435.5221
Monoisotopic: 435.238273207
Chemical Formula
C23H29N7O2
InChI Key
PVTKDXZNSUHUMO-UHFFFAOYSA-N
InChI
InChI=1S/C23H29N7O2/c1-16(2)30-17(3)25-14-21(30)20-8-9-24-23(27-20)26-18-4-6-19(7-5-18)28-10-12-29(13-11-28)22(32)15-31/h4-9,14,16,31H,10-13,15H2,1-3H3,(H,24,26,27)
IUPAC Name
2-hydroxy-1-{4-[4-({4-[2-methyl-1-(propan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}ethan-1-one
SMILES
CC(C)N1C(C)=NC=C1C1=NC(NC2=CC=C(C=C2)N2CCN(CC2)C(=O)CO)=NC=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
11270500
PubChem Substance
99444453
ChemSpider
9445509
BindingDB
50263070
ChEMBL
CHEMBL477786
HET
IM9
PDB Entries
2vv9

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 Solubility0.401 mg/mLALOGPS
logP2.73ALOGPS
logP1.49ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)13.58ChemAxon
pKa (Strongest Basic)6.26ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area99.41 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity123.71 m3·mol-1ChemAxon
Polarizability47.99 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier-0.6064
Caco-2 permeable-0.6594
P-glycoprotein substrateSubstrate0.6878
P-glycoprotein inhibitor IInhibitor0.707
P-glycoprotein inhibitor IIInhibitor0.5929
Renal organic cation transporterNon-inhibitor0.7016
CYP450 2C9 substrateNon-substrate0.7675
CYP450 2D6 substrateNon-substrate0.7739
CYP450 3A4 substrateSubstrate0.6642
CYP450 1A2 substrateNon-inhibitor0.8103
CYP450 2C9 inhibitorNon-inhibitor0.6968
CYP450 2D6 inhibitorNon-inhibitor0.8956
CYP450 2C19 inhibitorNon-inhibitor0.7553
CYP450 3A4 inhibitorNon-inhibitor0.8663
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5381
Ames testNon AMES toxic0.7098
CarcinogenicityNon-carcinogens0.8109
BiodegradationNot ready biodegradable0.9809
Rat acute toxicity2.4662 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8966
hERG inhibition (predictor II)Inhibitor0.709
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 phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazinanes
Sub Class
Piperazines
Direct Parent
Phenylpiperazines
Alternative Parents
N-arylpiperazines / 1,2,5-trisubstituted imidazoles / Aniline and substituted anilines / Dialkylarylamines / Aminopyrimidines and derivatives / N-substituted imidazoles / Tertiary carboxylic acid amides / Heteroaromatic compounds / Amino acids and derivatives / Secondary amines
show 6 more
Substituents
Phenylpiperazine / N-arylpiperazine / 1,2,5-trisubstituted-imidazole / Tertiary aliphatic/aromatic amine / Trisubstituted imidazole / Dialkylarylamine / Aniline or substituted anilines / Aminopyrimidine / Monocyclic benzene moiety / N-substituted imidazole
show 24 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 15:27 / Updated on December 01, 2017 15:58