N-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzamide
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Identification
- Generic Name
- N-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzamide
- DrugBank Accession Number
- DB08349
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 449.4526
Monoisotopic: 449.166331351 - Chemical Formula
- C24H21F2N5O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMitogen-activated protein kinase 14 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 phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Pyrazoles
- Direct Parent
- Phenylpyrazoles
- Alternative Parents
- Aminobenzamides / p-Toluamides / Benzamides / Pyrazolopyridines / Benzoyl derivatives / Aniline and substituted anilines / Aminotoluenes / Fluorobenzenes / Pyridinones / Aminopyridines and derivatives show 13 more
- Substituents
- Amine / Amino acid or derivatives / Aminobenzamide / Aminobenzoic acid or derivatives / Aminopyridine / Aminotoluene / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide show 31 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- organofluorine compound, benzamides, secondary amino compound, aromatic amine, cyclopropanes, pyrazolopyridine (CHEBI:82714)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- WMEYCLAVMZKZCS-UHFFFAOYSA-N
- InChI
- InChI=1S/C24H21F2N5O2/c1-13-3-4-14(23(33)28-16-6-7-16)9-19(13)29-20-11-22(32)30(2)24-17(20)12-27-31(24)21-8-5-15(25)10-18(21)26/h3-5,8-12,16,29H,6-7H2,1-2H3,(H,28,33)
- IUPAC Name
- N-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-1H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzamide
- SMILES
- CN1C2=C(C=NN2C2=C(F)C=C(F)C=C2)C(NC2=C(C)C=CC(=C2)C(=O)NC2CC2)=CC1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 42647297
- PubChem Substance
- 99444820
- ChemSpider
- 24625584
- BindingDB
- 50296645
- ChEBI
- 82714
- ChEMBL
- CHEMBL559401
- ZINC
- ZINC000039273513
- PDBe Ligand
- P37
- PDB Entries
- 3gfe
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 0.0128 mg/mL ALOGPS logP 3.55 ALOGPS logP 2.66 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 13.38 Chemaxon pKa (Strongest Basic) -0.75 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 79.26 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 122.55 m3·mol-1 Chemaxon Polarizability 45.53 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 + 0.9009 Caco-2 permeable - 0.5103 P-glycoprotein substrate Substrate 0.5 P-glycoprotein inhibitor I Non-inhibitor 0.5365 P-glycoprotein inhibitor II Non-inhibitor 0.7654 Renal organic cation transporter Non-inhibitor 0.8161 CYP450 2C9 substrate Non-substrate 0.8449 CYP450 2D6 substrate Non-substrate 0.7895 CYP450 3A4 substrate Substrate 0.6888 CYP450 1A2 substrate Non-inhibitor 0.8054 CYP450 2C9 inhibitor Non-inhibitor 0.6304 CYP450 2D6 inhibitor Non-inhibitor 0.8918 CYP450 2C19 inhibitor Non-inhibitor 0.8656 CYP450 3A4 inhibitor Non-inhibitor 0.7275 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5337 Ames test AMES toxic 0.6425 Carcinogenicity Non-carcinogens 0.8156 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5190 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9691 hERG inhibition (predictor II) Inhibitor 0.5202
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0006900000-15f60c666dd83499df02 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udl-0008900000-4147266ca29a5e3e387d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0f6x-1009400000-ae2d40d4f8406ac39936 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udm-4009600000-79e2536a65bef6f334ae Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0005-0019100000-0b1584bc7f3a8f20fc2d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-4309600000-0a91744336ab4e08ee08 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]- 194.01451 predictedDeepCCS 1.0 (2019) [M+H]+ 196.37251 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.46567 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMitogen-activated protein kinase 14
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- Serine/threonine kinase which acts as an essential component of the MAP kinase signal transduction pathway. MAPK14 is one of the four p38 MAPKs which play an important role in the cascades of cellu...
- Gene Name
- MAPK14
- Uniprot ID
- Q16539
- Uniprot Name
- Mitogen-activated protein kinase 14
- Molecular Weight
- 41292.885 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 21:31 / Updated at June 12, 2020 16:52