4-{[(2,6-difluorophenyl)carbonyl]amino}-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3-carboxamide
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Identification
- Generic Name
- 4-{[(2,6-difluorophenyl)carbonyl]amino}-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3-carboxamide
- DrugBank Accession Number
- DB08141
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 349.3353
Monoisotopic: 349.135031223 - Chemical Formula
- C16H17F2N5O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCyclin-dependent kinase 2 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 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 / Pyrazole-5-carboxamides / 2-heteroaryl carboxamides / Benzoyl derivatives / Fluorobenzenes / Piperidines / Aryl fluorides / Vinylogous halides / Vinylogous amides / Heteroaromatic compounds show 9 more
- Substituents
- 2-halobenzoic acid or derivatives / 2-heteroaryl carboxamide / Amine / Amino acid or derivatives / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Azole / Benzamide show 24 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
- KOMNQBZWMCFDTQ-VIFPVBQESA-N
- InChI
- InChI=1S/C16H17F2N5O2/c17-10-4-1-5-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-3-2-6-19-7-9/h1,4-5,8-9,19H,2-3,6-7H2,(H,20,23)(H,21,25)(H,22,24)/t9-/m0/s1
- IUPAC Name
- 4-(2,6-difluorobenzamido)-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3-carboxamide
- SMILES
- [H][C@@]1(CCCNC1)NC(=O)C1=NNC=C1NC(=O)C1=C(F)C=CC=C1F
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24864082
- PubChem Substance
- 99444612
- ChemSpider
- 25045839
- BindingDB
- 24650
- ChEMBL
- CHEMBL1187319
- ZINC
- ZINC000016052874
- PDBe Ligand
- LZD
- PDB Entries
- 2vtt
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 0.0761 mg/mL ALOGPS logP 1.4 ALOGPS logP 1.67 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 10.75 Chemaxon pKa (Strongest Basic) 9.51 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 98.91 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 89.25 m3·mol-1 Chemaxon Polarizability 33.35 Å3 Chemaxon Number of Rings 3 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 + 0.968 Blood Brain Barrier + 0.8516 Caco-2 permeable - 0.6546 P-glycoprotein substrate Substrate 0.619 P-glycoprotein inhibitor I Inhibitor 0.6308 P-glycoprotein inhibitor II Non-inhibitor 0.9365 Renal organic cation transporter Non-inhibitor 0.7287 CYP450 2C9 substrate Non-substrate 0.8893 CYP450 2D6 substrate Non-substrate 0.7985 CYP450 3A4 substrate Non-substrate 0.5107 CYP450 1A2 substrate Non-inhibitor 0.7292 CYP450 2C9 inhibitor Non-inhibitor 0.5074 CYP450 2D6 inhibitor Non-inhibitor 0.7763 CYP450 2C19 inhibitor Non-inhibitor 0.629 CYP450 3A4 inhibitor Non-inhibitor 0.8906 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6609 Ames test AMES toxic 0.5076 Carcinogenicity Non-carcinogens 0.7877 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5602 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.764 hERG inhibition (predictor II) Inhibitor 0.8262
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0009000000-7e6ea3add57ecf7580a6 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-002b-2079000000-0a17c753515e4ba710d8 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0009000000-693f84149c485a1208ae Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-5294000000-f31f76731c604ecab64f Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-003r-4914000000-2b5b6869783b5a72be8e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4j-3921000000-3ada2497f16015a29eb3 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]- 176.58598 predictedDeepCCS 1.0 (2019) [M+H]+ 178.94398 predictedDeepCCS 1.0 (2019) [M+Na]+ 185.47636 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCyclin-dependent kinase 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, N...
- Gene Name
- CDK2
- Uniprot ID
- P24941
- Uniprot Name
- Cyclin-dependent kinase 2
- Molecular Weight
- 33929.215 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