Identification
- Generic Name
- 7-PYRIDIN-2-YL-N-(3,4,5-TRIMETHOXYPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-2-AMINE
- DrugBank Accession Number
- DB07248
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 7-PYRIDIN-2-YL-N-(3,4,5-TRIMETHOXYPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-2-AMINE (DB07248)
- Weight
- Average: 377.3966
Monoisotopic: 377.148789499 - Chemical Formula
- C20H19N5O3
- Synonyms
- Not Available
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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UFocal adhesion kinase 1 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.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 pyrrolo[2,3-d]pyrimidines. These are aromatic heteropolycyclic compounds containing a pyrrolo[2,3-d]pyrimidine ring system, which is an pyrrolopyrimidine isomers having the 3 ring nitrogen atoms at the 1-, 5-, and 7-positions.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyrrolopyrimidines
- Sub Class
- Pyrrolo[2,3-d]pyrimidines
- Direct Parent
- Pyrrolo[2,3-d]pyrimidines
- Alternative Parents
- Methoxyanilines / Phenoxy compounds / Methoxybenzenes / Anisoles / Aminopyrimidines and derivatives / Alkyl aryl ethers / Substituted pyrroles / Pyridines and derivatives / Heteroaromatic compounds / Secondary amines show 3 more
- Substituents
- Alkyl aryl ether / Amine / Aminopyrimidine / Aniline or substituted anilines / Anisole / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Ether / Heteroaromatic compound show 17 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- pyridines, pyrrolopyrimidine (CHEBI:40262)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- YENZSPIOXMNEFF-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H19N5O3/c1-26-15-10-14(11-16(27-2)18(15)28-3)23-20-22-12-13-7-9-25(19(13)24-20)17-6-4-5-8-21-17/h4-12H,1-3H3,(H,22,23,24)
- IUPAC Name
- 7-(pyridin-2-yl)-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
- SMILES
- COC1=CC(NC2=NC=C3C=CN(C3=N2)C2=CC=CC=N2)=CC(OC)=C1OC
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11957393
- PubChem Substance
- 99443719
- ChemSpider
- 10131648
- BindingDB
- 50182010
- ChEMBL
- CHEMBL205098
- ZINC
- ZINC000016051981
- PDBe Ligand
- 7PY
- PDB Entries
- 2etm
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 0.0488 mg/mL ALOGPS logP 3.19 ALOGPS logP 3.42 ChemAxon logS -3.9 ALOGPS pKa (Strongest Acidic) 13.66 ChemAxon pKa (Strongest Basic) 3.99 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 7 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 83.32 Å2 ChemAxon Rotatable Bond Count 6 ChemAxon Refractivity 114.73 m3·mol-1 ChemAxon Polarizability 39.2 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 Yes ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9858 Caco-2 permeable + 0.7156 P-glycoprotein substrate Non-substrate 0.719 P-glycoprotein inhibitor I Inhibitor 0.6373 P-glycoprotein inhibitor II Inhibitor 0.8087 Renal organic cation transporter Non-inhibitor 0.8101 CYP450 2C9 substrate Non-substrate 0.8031 CYP450 2D6 substrate Non-substrate 0.8298 CYP450 3A4 substrate Substrate 0.5613 CYP450 1A2 substrate Inhibitor 0.6741 CYP450 2C9 inhibitor Inhibitor 0.5935 CYP450 2D6 inhibitor Non-inhibitor 0.6734 CYP450 2C19 inhibitor Inhibitor 0.6511 CYP450 3A4 inhibitor Non-inhibitor 0.6135 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5337 Ames test AMES toxic 0.6529 Carcinogenicity Non-carcinogens 0.9115 Biodegradation Not ready biodegradable 0.9835 Rat acute toxicity 2.3466 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8884 hERG inhibition (predictor II) Non-inhibitor 0.7167
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Signal transducer activity
- Specific Function
- Non-receptor protein-tyrosine kinase that plays an essential role in regulating cell migration, adhesion, spreading, reorganization of the actin cytoskeleton, formation and disassembly of focal adh...
- Gene Name
- PTK2
- Uniprot ID
- Q05397
- Uniprot Name
- Focal adhesion kinase 1
- Molecular Weight
- 119232.025 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 21:19 / Updated at June 12, 2020 16:52