2-fluoro-6-{[2-({2-methoxy-4-[(methylsulfonyl)methyl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
Identification
- Generic Name
- 2-fluoro-6-{[2-({2-methoxy-4-[(methylsulfonyl)methyl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
- DrugBank Accession Number
- DB07845
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-fluoro-6-{[2-({2-methoxy-4-[(methylsulfonyl)methyl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide (DB07845)
- Weight
- Average: 484.503
Monoisotopic: 484.132902085 - Chemical Formula
- C22H21FN6O4S
- 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 UMitogen-activated protein kinase 8 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 2-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 2-position of the benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- 2-halobenzoic acids and derivatives
- Alternative Parents
- Benzamides / Methoxyanilines / Pyrrolo[2,3-d]pyrimidines / Phenoxy compounds / Anisoles / Methoxybenzenes / Benzoyl derivatives / Aminopyrimidines and derivatives / Fluorobenzenes / Alkyl aryl ethers show 15 more
- Substituents
- 2-halobenzoic acid or derivatives / Alkyl aryl ether / Amine / Amino acid or derivatives / Aminopyrimidine / Aniline or substituted anilines / Anisole / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide show 35 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- VGYXXQRDIVRILX-UHFFFAOYSA-N
- InChI
- InChI=1S/C22H21FN6O4S/c1-33-17-10-12(11-34(2,31)32)6-7-15(17)27-22-28-20-13(8-9-25-20)21(29-22)26-16-5-3-4-14(23)18(16)19(24)30/h3-10H,11H2,1-2H3,(H2,24,30)(H3,25,26,27,28,29)
- IUPAC Name
- 2-fluoro-6-[(2-{[4-(methanesulfonylmethyl)-2-methoxyphenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
- SMILES
- COC1=C(NC2=NC3=C(C=CN3)C(NC3=CC=CC(F)=C3C(N)=O)=N2)C=CC(CS(C)(=O)=O)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25113171
- PubChem Substance
- 99444316
- ChemSpider
- 25061137
- ZINC
- ZINC000039193784
- PDBe Ligand
- GS7
- PDB Entries
- 3elj
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 0.0122 mg/mL ALOGPS logP 3.32 ALOGPS logP 3.41 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 12.56 Chemaxon pKa (Strongest Basic) 4.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 152.09 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 125.76 m3·mol-1 Chemaxon Polarizability 47.97 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No 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 - 0.5255 Caco-2 permeable - 0.583 P-glycoprotein substrate Non-substrate 0.6015 P-glycoprotein inhibitor I Non-inhibitor 0.6885 P-glycoprotein inhibitor II Non-inhibitor 0.8882 Renal organic cation transporter Non-inhibitor 0.8873 CYP450 2C9 substrate Non-substrate 0.8151 CYP450 2D6 substrate Non-substrate 0.8168 CYP450 3A4 substrate Substrate 0.5938 CYP450 1A2 substrate Non-inhibitor 0.562 CYP450 2C9 inhibitor Non-inhibitor 0.6394 CYP450 2D6 inhibitor Non-inhibitor 0.8541 CYP450 2C19 inhibitor Non-inhibitor 0.6305 CYP450 3A4 inhibitor Non-inhibitor 0.6316 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6149 Ames test Non AMES toxic 0.5898 Carcinogenicity Non-carcinogens 0.7146 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5859 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9528 hERG inhibition (predictor II) Inhibitor 0.5946
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
- Protein serine/threonine kinase activity
- Specific Function
- Serine/threonine-protein kinase involved in various processes such as cell proliferation, differentiation, migration, transformation and programmed cell death. Extracellular stimuli such as proinfl...
- Gene Name
- MAPK8
- Uniprot ID
- P45983
- Uniprot Name
- Mitogen-activated protein kinase 8
- Molecular Weight
- 48295.14 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 21:26 / Updated at June 12, 2020 16:52