1-methyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
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Identification
- Generic Name
- 1-methyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
- DrugBank Accession Number
- DB08300
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 275.3079
Monoisotopic: 275.117095441 - Chemical Formula
- C16H13N5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Not Available Humans - 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
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Naphthalenes
- Sub Class
- Not Available
- Direct Parent
- Naphthalenes
- Alternative Parents
- Pyrazolo[3,4-d]pyrimidines / Aminopyrimidines and derivatives / Imidolactams / Pyrazoles / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam / Naphthalene / Organic nitrogen compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- UOKGZPYGRJDACN-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H13N5/c1-21-16-13(15(17)18-9-19-16)14(20-21)12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H2,17,18,19)
- IUPAC Name
- 1-methyl-3-(naphthalen-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
- SMILES
- CN1N=C(C2=C(N)N=CN=C12)C1=CC2=CC=CC=C2C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24905144
- PubChem Substance
- 99444771
- ChemSpider
- 24605315
- BindingDB
- 123756
- ChEMBL
- CHEMBL1234815
- ZINC
- ZINC000020149030
- PDBe Ligand
- NPZ
- PDB Entries
- 3ene
Clinical Trials
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
Property Value Source Water Solubility 0.0494 mg/mL ALOGPS logP 2.58 ALOGPS logP 2.65 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 19.68 Chemaxon pKa (Strongest Basic) 3.81 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 69.62 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 94.13 m3·mol-1 Chemaxon Polarizability 29.74 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9591 Caco-2 permeable + 0.7476 P-glycoprotein substrate Non-substrate 0.6993 P-glycoprotein inhibitor I Non-inhibitor 0.9154 P-glycoprotein inhibitor II Non-inhibitor 0.7201 Renal organic cation transporter Non-inhibitor 0.7445 CYP450 2C9 substrate Non-substrate 0.8239 CYP450 2D6 substrate Non-substrate 0.8893 CYP450 3A4 substrate Non-substrate 0.5679 CYP450 1A2 substrate Inhibitor 0.9003 CYP450 2C9 inhibitor Non-inhibitor 0.8971 CYP450 2D6 inhibitor Non-inhibitor 0.8921 CYP450 2C19 inhibitor Inhibitor 0.8391 CYP450 3A4 inhibitor Non-inhibitor 0.6117 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7547 Ames test AMES toxic 0.8681 Carcinogenicity Non-carcinogens 0.8964 Biodegradation Not ready biodegradable 0.9962 Rat acute toxicity 2.3214 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9428 hERG inhibition (predictor II) Non-inhibitor 0.7871
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000t-0190000000-1fa2f56cccde68516766 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0090000000-ea21badc4cf0cd8344e1 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0090000000-88f0e8d72d2d1691dc36 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0090000000-08415a81f389b7a0b30f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0090000000-97b17fb707b6c57139c9 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0900000000-4b2a0205db56dc23c7a8 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0zfr-0790000000-72705e0499e86a220e30 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 159.79779 predictedDeepCCS 1.0 (2019) [M+H]+ 162.15579 predictedDeepCCS 1.0 (2019) [M+Na]+ 168.369 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- Phosphoinositide-3-kinase (PI3K) that phosphorylates PtdIns(4,5)P2 (Phosphatidylinositol 4,5-bisphosphate) to generate phosphatidylinositol 3,4,5-trisphosphate (PIP3). PIP3 plays a key role by recr...
- Gene Name
- PIK3CG
- Uniprot ID
- P48736
- Uniprot Name
- Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
- Molecular Weight
- 126452.625 Da
References
- 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. [Article]
Drug created at September 15, 2010 21:30 / Updated at June 12, 2020 16:52