4-[3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL]PIPERIDINE
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Identification
- Generic Name
- 4-[3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL]PIPERIDINE
- DrugBank Accession Number
- DB08061
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 261.75
Monoisotopic: 261.103275234 - Chemical Formula
- C14H16ClN3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism AProthrombin inhibitorHumans - 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
- Chlorobenzenes / Aralkylamines / Piperidines / Aryl chlorides / Heteroaromatic compounds / Dialkylamines / Azacyclic compounds / Organopnictogen compounds / Organochlorides / Hydrocarbon derivatives
- Substituents
- Amine / Aralkylamine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Chlorobenzene / Halobenzene / Heteroaromatic compound
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- monochlorobenzenes, pyrazolylpiperidine (CHEBI:47522)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 3M2B2SQW0I
- CAS number
- Not Available
- InChI Key
- GELALLNTKKLQLM-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H16ClN3/c15-12-3-1-10(2-4-12)13-9-14(18-17-13)11-5-7-16-8-6-11/h1-4,9,11,16H,5-8H2,(H,17,18)
- IUPAC Name
- 4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine
- SMILES
- ClC1=CC=C(C=C1)C1=NNC(=C1)C1CCNCC1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 449126
- PubChem Substance
- 99444532
- ChemSpider
- 395743
- BindingDB
- 50059237
- ChEMBL
- CHEMBL75691
- ZINC
- ZINC000005974200
- PDBe Ligand
- L02
- PDB Entries
- 1way
Clinical Trials
- Clinical Trials
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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 0.0416 mg/mL ALOGPS logP 3.16 ALOGPS logP 2.86 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 14.67 Chemaxon pKa (Strongest Basic) 10.09 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 40.71 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 74.69 m3·mol-1 Chemaxon Polarizability 28.99 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 + 1.0 Blood Brain Barrier + 0.9524 Caco-2 permeable - 0.5571 P-glycoprotein substrate Substrate 0.5368 P-glycoprotein inhibitor I Non-inhibitor 0.8439 P-glycoprotein inhibitor II Non-inhibitor 0.89 Renal organic cation transporter Inhibitor 0.6916 CYP450 2C9 substrate Non-substrate 0.8884 CYP450 2D6 substrate Non-substrate 0.7503 CYP450 3A4 substrate Non-substrate 0.6146 CYP450 1A2 substrate Inhibitor 0.5359 CYP450 2C9 inhibitor Non-inhibitor 0.7997 CYP450 2D6 inhibitor Non-inhibitor 0.7644 CYP450 2C19 inhibitor Non-inhibitor 0.7328 CYP450 3A4 inhibitor Non-inhibitor 0.9312 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6188 Ames test Non AMES toxic 0.6716 Carcinogenicity Non-carcinogens 0.7964 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.7478 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6771 hERG inhibition (predictor II) Inhibitor 0.6958
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001i-6490000000-b98724c2a84428648b8b Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0090000000-c24dba8d204df8da6339 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0090000000-833abb8039d22872a24d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0090000000-77b6f68038b361d2cc24 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9030000000-86080aa486a443aaba3b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-02ea-0890000000-1826a84fea0803716ae6 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9010000000-de385741778591631522 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]- 157.72221 predictedDeepCCS 1.0 (2019) [M+H]+ 160.08022 predictedDeepCCS 1.0 (2019) [M+Na]+ 166.17336 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsProthrombin
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C. Functions in blood homeostasis, inflammation and wound healing. Thrombin triggers the production of pro-inflammatory cytokines, such as MCP-1/CCL2 and IL8/CXCL8, in endothelial cells (PubMed:30568593, PubMed:9780208)
- Specific Function
- calcium ion binding
- Gene Name
- F2
- Uniprot ID
- P00734
- Uniprot Name
- Prothrombin
- Molecular Weight
- 70036.295 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at September 15, 2010 21:28 / Updated at August 26, 2024 19:22