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Identification
Name2-{4-[4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}-2-oxoethanol
Accession NumberDB07982
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 435.5221
Monoisotopic: 435.238273207
Chemical FormulaC23H29N7O2
InChI KeyInChIKey=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
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazinanes
Sub ClassPiperazines
Direct ParentPhenylpiperazines
Alternative Parents
Substituents
  • N-arylpiperazine
  • Phenylpiperazine
  • Substituted aniline
  • Dialkylarylamine
  • Trisubstituted imidazole
  • 1,2,5-trisubstituted-imidazole
  • Aniline
  • Benzenoid
  • Pyrimidine
  • N-substituted imidazole
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Tertiary carboxylic acid amide
  • Imidazole
  • Azole
  • Tertiary amine
  • Carboxamide group
  • Azacycle
  • Secondary amine
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

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, NPAT, EZH2. Interacts with cyclins A, B1, B3, D, or E. Triggers duplication of centrosomes and DNA. Acts at the G1-S transition to promote the E2F transcriptional program and the initiation of DNA synt...
Gene Name:
CDK2
Uniprot ID:
P24941
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 ]
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Drug created on September 15, 2010 15:27 / Updated on August 17, 2016 12:24