1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Identification

Name
1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Accession Number
DB08054
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: 304.3491
Monoisotopic: 304.143644542
Chemical Formula
C17H16N6
InChI Key
GEZALMMCQYDFML-UHFFFAOYSA-N
InChI
InChI=1S/C17H16N6/c1-10(2)23-17-14(16(18)20-9-21-17)15(22-23)12-5-6-13-11(8-12)4-3-7-19-13/h3-10H,1-2H3,(H2,18,20,21)
IUPAC Name
1-(propan-2-yl)-3-(quinolin-6-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILES
CC(C)N1N=C(C2=C(N)N=CN=C12)C1=CC2=CC=CN=C2C=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UProto-oncogene tyrosine-protein kinase SrcNot 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
24905152
PubChem Substance
99444525
ChemSpider
24605261
BindingDB
36407
ChEMBL
CHEMBL1233882
HET
KS5
PDB Entries
3en6

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 Solubility0.0616 mg/mLALOGPS
logP2.58ALOGPS
logP2.59ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)19.7ChemAxon
pKa (Strongest Basic)6.59ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area82.51 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity100.77 m3·mol-1ChemAxon
Polarizability33.07 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9455
Caco-2 permeable+0.6798
P-glycoprotein substrateNon-substrate0.673
P-glycoprotein inhibitor INon-inhibitor0.8495
P-glycoprotein inhibitor IINon-inhibitor0.633
Renal organic cation transporterNon-inhibitor0.7982
CYP450 2C9 substrateNon-substrate0.8436
CYP450 2D6 substrateNon-substrate0.9039
CYP450 3A4 substrateNon-substrate0.5097
CYP450 1A2 substrateInhibitor0.8945
CYP450 2C9 inhibitorNon-inhibitor0.7636
CYP450 2D6 inhibitorNon-inhibitor0.8549
CYP450 2C19 inhibitorInhibitor0.8729
CYP450 3A4 inhibitorNon-inhibitor0.8372
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7118
Ames testAMES toxic0.7927
CarcinogenicityNon-carcinogens0.8451
BiodegradationNot ready biodegradable0.9965
Rat acute toxicity2.2311 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9705
hERG inhibition (predictor II)Non-inhibitor0.7247
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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 quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Quinolines and derivatives
Sub Class
Not Available
Direct Parent
Quinolines and derivatives
Alternative Parents
Pyrazolo[3,4-d]pyrimidines / Aminopyrimidines and derivatives / Pyridines and derivatives / Imidolactams / Benzenoids / Pyrazoles / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds
show 1 more
Substituents
Quinoline / Pyrazolo[3,4-d]pyrimidine / Pyrazolopyrimidine / Aminopyrimidine / Imidolactam / Benzenoid / Pyrimidine / Pyridine / Azole / Pyrazole
show 9 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Sh3/sh2 adaptor activity
Specific Function
Non-receptor protein tyrosine kinase which is activated following engagement of many different classes of cellular receptors including immune response receptors, integrins and other adhesion recept...
Gene Name
SRC
Uniprot ID
P12931
Uniprot Name
Proto-oncogene tyrosine-protein kinase Src
Molecular Weight
59834.295 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 15:28 / Updated on December 01, 2017 15:59