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SD-0006
Identification
- Name
- SD-0006
- Accession Number
- DB07943
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for SD-0006 (DB07943)
- Weight
- Average: 397.858
Monoisotopic: 397.130552616 - Chemical Formula
- C20H20ClN5O2
- Synonyms
- 2-{4-[5-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethanol
- 5-p-chlorophenyl-3-[N-(2-hydroxyacetyl)piperidin-4-yl]-4-pyrimidin-4-yl-1H-pyrazole
- External IDs
- SD-0006
- SD-06
Pharmacology
- Indication
- Not Available
- Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More- 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
Learn about our commercial Adverse Effects data.
Learn More- Toxicity
- Not Available
- Affected organisms
- 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
Products
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
- N-acylpiperidines / Chlorobenzenes / Pyrimidines and pyrimidine derivatives / Aryl chlorides / Tertiary carboxylic acid amides / Heteroaromatic compounds / Azacyclic compounds / Primary alcohols / Organopnictogen compounds / Organonitrogen compounds show 4 more
- Substituents
- Alcohol / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Chlorobenzene show 18 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- pyrazoles, N-acylpiperidine, pyrimidines, primary alcohol, monochlorobenzenes (CHEBI:82712)
Chemical Identifiers
- UNII
- C57VF8YO91
- CAS number
- 271576-80-8
- InChI Key
- CATQHDWESBRRQA-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H20ClN5O2/c21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(28)11-27/h1-5,8,12,14,27H,6-7,9-11H2,(H,24,25)
- IUPAC Name
- 1-{4-[5-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-3-yl]piperidin-1-yl}-2-hydroxyethan-1-one
- SMILES
- OCC(=O)N1CCC(CC1)C1=NNC(=C1C1=CC=NC=N1)C1=CC=C(Cl)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9865587
- PubChem Substance
- 99444414
- ChemSpider
- 8041278
- BindingDB
- 50315123
- ChEBI
- 82712
- ChEMBL
- CHEMBL1090173
- ZINC
- ZINC000006718469
- PDBe Ligand
- I47
- PDB Entries
- 3hl7
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 0.0668 mg/mL ALOGPS logP 2.28 ALOGPS logP 1.59 ChemAxon logS -3.8 ALOGPS pKa (Strongest Acidic) 9.85 ChemAxon pKa (Strongest Basic) 1.85 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 5 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 95 Å2 ChemAxon Rotatable Bond Count 4 ChemAxon Refractivity 107.28 m3·mol-1 ChemAxon Polarizability 41.38 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 No ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.994 Blood Brain Barrier + 0.69 Caco-2 permeable - 0.7187 P-glycoprotein substrate Non-substrate 0.5399 P-glycoprotein inhibitor I Non-inhibitor 0.5216 P-glycoprotein inhibitor II Inhibitor 0.6048 Renal organic cation transporter Inhibitor 0.5074 CYP450 2C9 substrate Non-substrate 0.7944 CYP450 2D6 substrate Non-substrate 0.8485 CYP450 3A4 substrate Substrate 0.5571 CYP450 1A2 substrate Non-inhibitor 0.758 CYP450 2C9 inhibitor Non-inhibitor 0.5121 CYP450 2D6 inhibitor Non-inhibitor 0.741 CYP450 2C19 inhibitor Inhibitor 0.5165 CYP450 3A4 inhibitor Non-inhibitor 0.7898 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7423 Ames test Non AMES toxic 0.6524 Carcinogenicity Non-carcinogens 0.7454 Biodegradation Not ready biodegradable 0.9938 Rat acute toxicity 2.5527 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.856 hERG inhibition (predictor II) Inhibitor 0.8278
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
- 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. [PubMed:10592235]
Drug created on September 15, 2010 15:27 / Updated on June 12, 2020 10:52
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