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Identification
Name4-[3-(4-chlorophenyl)-2,1-benzisoxazol-5-yl]pyrimidin-2-amine
Accession NumberDB08707
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: 322.748
Monoisotopic: 322.062138701
Chemical FormulaC17H11ClN4O
InChI KeyAQVFETGXIRKVAQ-UHFFFAOYSA-N
InChI
InChI=1S/C17H11ClN4O/c18-12-4-1-10(2-5-12)16-13-9-11(3-6-15(13)22-23-16)14-7-8-20-17(19)21-14/h1-9H,(H2,19,20,21)
IUPAC Name
4-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine
SMILES
NC1=NC=CC(=N1)C1=CC2=C(ON=C2C=C1)C1=CC=C(Cl)C=C1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Serine/threonine-protein kinase pim-1ProteinunknownNot AvailableHumanP11309 details
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
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9722
Caco-2 permeable+0.5512
P-glycoprotein substrateNon-substrate0.8496
P-glycoprotein inhibitor INon-inhibitor0.7908
P-glycoprotein inhibitor IIInhibitor0.6321
Renal organic cation transporterNon-inhibitor0.772
CYP450 2C9 substrateNon-substrate0.9158
CYP450 2D6 substrateNon-substrate0.8643
CYP450 3A4 substrateNon-substrate0.5773
CYP450 1A2 substrateInhibitor0.9118
CYP450 2C9 inhibitorNon-inhibitor0.7935
CYP450 2D6 inhibitorNon-inhibitor0.8743
CYP450 2C19 inhibitorNon-inhibitor0.5098
CYP450 3A4 inhibitorInhibitor0.5105
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6704
Ames testAMES toxic0.548
CarcinogenicityNon-carcinogens0.7993
BiodegradationNot ready biodegradable0.9967
Rat acute toxicity2.5203 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.694
hERG inhibition (predictor II)Non-inhibitor0.8151
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 Solubility0.0621 mg/mLALOGPS
logP4.31ALOGPS
logP3.84ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)16.54ChemAxon
pKa (Strongest Basic)4.08ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area77.83 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity89.47 m3·mol-1ChemAxon
Polarizability32.66 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentChlorobenzenes
Alternative Parents
Substituents
  • Chlorobenzene
  • Pyrimidine
  • Primary aromatic amine
  • Aryl halide
  • Aryl chloride
  • Heteroaromatic compound
  • Oxazole
  • Isoxazole
  • Azole
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Transcription factor binding
Specific Function:
Proto-oncogene with serine/threonine kinase activity involved in cell survival and cell proliferation and thus providing a selective advantage in tumorigenesis. Exerts its oncogenic activity through: the regulation of MYC transcriptional activity, the regulation of cell cycle progression and by phosphorylation and inhibition of proapoptotic proteins (BAD, MAP3K5, FOXO3). Phosphorylation of MYC ...
Gene Name:
PIM1
Uniprot ID:
P11309
Molecular Weight:
45411.905 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 15:34 / Updated on August 17, 2016 12:24