PP-121
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Identification
- Generic Name
- PP-121
- DrugBank Accession Number
- DB08052
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 319.3638
Monoisotopic: 319.154543579 - Chemical Formula
- C17H17N7
- Synonyms
- Not Available
- External IDs
- PP-121
- PP121
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UProto-oncogene tyrosine-protein kinase Src 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 pyrazolylpyridines. These are compounds containing a pyrazolylpyridine skeleton, which consists of a pyrazole linked (not fused) to a pyridine by a bond.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyridines and derivatives
- Sub Class
- Pyrazolylpyridines
- Direct Parent
- Pyrazolylpyridines
- Alternative Parents
- Pyrrolopyridines / Pyrazolo[3,4-d]pyrimidines / Aminopyrimidines and derivatives / Imidolactams / Pyrroles / Pyrazoles / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds show 1 more
- Substituents
- 3-pyrazolylpyridine / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam / Organic nitrogen compound show 9 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- pyrazolopyrimidine, pyrrolopyridine (CHEBI:50915)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 5B9VB06146
- CAS number
- 1092788-83-4
- InChI Key
- NVRXTLZYXZNATH-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22)
- IUPAC Name
- 1-cyclopentyl-3-{1H-pyrrolo[2,3-b]pyridin-5-yl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
- SMILES
- NC1=NC=NC2=C1C(=NN2C1CCCC1)C1=CC2=C(NC=C2)N=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24905142
- PubChem Substance
- 99444523
- ChemSpider
- 21865813
- BindingDB
- 50313645
- ChEBI
- 50915
- ChEMBL
- CHEMBL1081312
- ZINC
- ZINC000020148984
- PDBe Ligand
- KS1
- PDB Entries
- 3en4 / 3vs7 / 4qmw / 4yuq / 5o2b
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 0.0814 mg/mL ALOGPS logP 2.35 ALOGPS logP 2.27 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 14.95 Chemaxon pKa (Strongest Basic) 3.74 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 98.3 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 102.98 m3·mol-1 Chemaxon Polarizability 34.57 Å3 Chemaxon Number of Rings 5 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 + 0.9617 Caco-2 permeable + 0.5731 P-glycoprotein substrate Non-substrate 0.5707 P-glycoprotein inhibitor I Non-inhibitor 0.9063 P-glycoprotein inhibitor II Non-inhibitor 0.707 Renal organic cation transporter Non-inhibitor 0.5826 CYP450 2C9 substrate Non-substrate 0.87 CYP450 2D6 substrate Non-substrate 0.8359 CYP450 3A4 substrate Non-substrate 0.6243 CYP450 1A2 substrate Inhibitor 0.7935 CYP450 2C9 inhibitor Non-inhibitor 0.6989 CYP450 2D6 inhibitor Non-inhibitor 0.9281 CYP450 2C19 inhibitor Inhibitor 0.6698 CYP450 3A4 inhibitor Non-inhibitor 0.5164 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8445 Ames test AMES toxic 0.6267 Carcinogenicity Non-carcinogens 0.8761 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.3839 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8746 hERG inhibition (predictor II) Non-inhibitor 0.6176
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0009000000-717a835a3545da67f163 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0009000000-f0a319d7b51851356026 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0019000000-ba190b0981db11d0b376 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0gb9-0059000000-a4f2c33a829461f2fef7 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0091000000-af314942ee4697de9bb7 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0fef-1390000000-96d651d0061054986e27 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]- 187.9511318 predictedDarkChem Lite v0.1.0 [M-H]- 164.01704 predictedDeepCCS 1.0 (2019) [M+H]+ 188.6910318 predictedDarkChem Lite v0.1.0 [M+H]+ 166.40382 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.3749318 predictedDarkChem Lite v0.1.0 [M+Na]+ 173.5089 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- 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
- 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 21:28 / Updated at June 12, 2020 16:52