2-({5-CHLORO-2-[(2-METHOXY-4-MORPHOLIN-4-YLPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)-N-METHYLBENZAMIDE
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Identification
- Generic Name
- 2-({5-CHLORO-2-[(2-METHOXY-4-MORPHOLIN-4-YLPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)-N-METHYLBENZAMIDE
- DrugBank Accession Number
- DB07460
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 468.936
Monoisotopic: 468.167666403 - Chemical Formula
- C23H25ClN6O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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. 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 phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Oxazinanes
- Sub Class
- Morpholines
- Direct Parent
- Phenylmorpholines
- Alternative Parents
- Benzamides / Aminophenyl ethers / Methoxyanilines / Benzoyl derivatives / Phenoxy compounds / Dialkylarylamines / Anisoles / Methoxybenzenes / Alkyl aryl ethers / Aminopyrimidines and derivatives show 15 more
- Substituents
- Alkyl aryl ether / Amine / Amino acid or derivatives / Aminophenyl ether / Aminopyrimidine / Aniline or substituted anilines / Anisole / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide show 35 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- UYJNQQDJUOUFQJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29)
- IUPAC Name
- 2-[(5-chloro-2-{[2-methoxy-4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)amino]-N-methylbenzamide
- SMILES
- CNC(=O)C1=C(NC2=NC(NC3=CC=C(C=C3OC)N3CCOCC3)=NC=C2Cl)C=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9934347
- PubChem Substance
- 99443931
- ChemSpider
- 8109975
- BindingDB
- 50334594
- ChEBI
- 91452
- ChEMBL
- CHEMBL458997
- ZINC
- ZINC000020148986
- PDBe Ligand
- BI9
- PDB Entries
- 2jkk / 4d4s / 4d58 / 6bql
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 0.0211 mg/mL ALOGPS logP 3.93 ALOGPS logP 4.91 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 12.89 Chemaxon pKa (Strongest Basic) 2.61 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 100.64 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 128.7 m3·mol-1 Chemaxon Polarizability 49.45 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 + 0.8462 Caco-2 permeable + 0.6311 P-glycoprotein substrate Substrate 0.6406 P-glycoprotein inhibitor I Non-inhibitor 0.6062 P-glycoprotein inhibitor II Inhibitor 0.5187 Renal organic cation transporter Non-inhibitor 0.6178 CYP450 2C9 substrate Non-substrate 0.8187 CYP450 2D6 substrate Non-substrate 0.803 CYP450 3A4 substrate Substrate 0.7347 CYP450 1A2 substrate Inhibitor 0.5806 CYP450 2C9 inhibitor Non-inhibitor 0.7831 CYP450 2D6 inhibitor Non-inhibitor 0.9287 CYP450 2C19 inhibitor Non-inhibitor 0.5957 CYP450 3A4 inhibitor Non-inhibitor 0.7648 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7504 Ames test Non AMES toxic 0.6135 Carcinogenicity Non-carcinogens 0.8711 Biodegradation Not ready biodegradable 0.9864 Rat acute toxicity 2.5095 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6546 hERG inhibition (predictor II) Inhibitor 0.8984
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00kr-0000900000-113ac200fa013b168f49 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014j-0000900000-8bc8f8bd3851a0325cdf Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0000900000-80489016799e23a3c909 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9003800000-c3d4ee89787663e2a40b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03ml-0003900000-57e837bab2911e9f5609 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001u-4217900000-4bad63a8f6404b5961f4 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]- 207.4378 predictedDeepCCS 1.0 (2019) [M+H]+ 209.79579 predictedDeepCCS 1.0 (2019) [M+Na]+ 216.5422 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsFocal adhesion kinase 1
- 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 21:21 / Updated at June 12, 2020 16:52