PP242 (CHEM019917)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:37:38 UTC
Update Date2016-11-09 01:16:05 UTC
Accession NumberCHEM019917
Identification
Common NamePP242
ClassSmall Molecule
DescriptionA member of the class of pyrazolopyrimidines that is 1H-pyrazolo[3,4-d]pyrimidine substituted by isopropyl, 5-hydroxyindol-2-yl and amino groups at positions 1, 3 and 4 respectively. It is a potent inhibitor of mTOR and exhibits anti-cancer properties.
Contaminant Sources
  • HMDB Contaminants - Urine
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-(4-Amino-1-isopropyl-1H-pyrazolo(3,4-D)pyrimidin-3-yl)-1H-indol-5-olChEBI
PP 242ChEBI
PP-242ChEBI
PP242ChEBI
Chemical FormulaC16H16N6O
Average Molecular Mass308.338 g/mol
Monoisotopic Mass308.139 g/mol
CAS Registry Number1092351-67-1
IUPAC Name2-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol
Traditional Name2-{4-amino-1-isopropylpyrazolo[3,4-d]pyrimidin-3-yl}-1H-indol-5-ol
SMILESCC(C)N1N=C(C2=CC3=C(N2)C=CC(O)=C3)C2=C(N)N=CN=C12
InChI IdentifierInChI=1S/C16H16N6O/c1-8(2)22-16-13(15(17)18-7-19-16)14(21-22)12-6-9-5-10(23)3-4-11(9)20-12/h3-8,20,23H,1-2H3,(H2,17,18,19)
InChI KeyMFAQYJIYDMLAIM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassHydroxyindoles
Direct ParentHydroxyindoles
Alternative Parents
Substituents
  • Hydroxyindole
  • Indole
  • Pyrazolopyrimidine
  • Pyrazolo[3,4-d]pyrimidine
  • Aminopyrimidine
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyrimidine
  • Substituted pyrrole
  • Benzenoid
  • Imidolactam
  • Pyrrole
  • Pyrazole
  • Azole
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Amine
  • Organopnictogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.23 g/LALOGPS
logP2.25ALOGPS
logP2.15ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)9.57ChemAxon
pKa (Strongest Basic)6.55ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area105.64 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity99.8 m³·mol⁻¹ChemAxon
Polarizability33.21 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-2290000000-760faf05df65da9e1180Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0g4l-4119000000-8c16b43cd0d1d60f04b5Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0059000000-edcc709057d75c3ccae3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0159-0790000000-a6ad23e273b10fcf174eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0590000000-90fbf08514ab0d56172fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0019000000-3ed20523ecbbac3ef2c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aor-0097000000-6328d8fd776c11091dccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kr-0090000000-78af0db737c3e8a745ddSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0256714
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID21437059
ChEBI ID90679
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=23542178
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23636326
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24316308
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=25035961
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=25188886
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=25239638
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=25415435
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=25440763
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=25535978
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=26163195
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=26548560
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=26586952
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=26636543
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=26719046