NAV

SD-0006

Identification

Generic Name
SD-0006
DrugBank Accession Number
DB07943
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
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

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMitogen-activated protein kinase 14Not AvailableHumans
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
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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
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)
Affected organisms
Not Available

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
PubChem Compound
9865587
PubChem Substance
99444414
ChemSpider
8041278
BindingDB
50315123
ChEBI
82712
ChEMBL
CHEMBL1090173
ZINC
ZINC000006718469
PDBe Ligand
I47
PDB Entries
3hl7

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.0668 mg/mLALOGPS
logP2.28ALOGPS
logP1.59Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)9.85Chemaxon
pKa (Strongest Basic)1.85Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area95 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity107.28 m3·mol-1Chemaxon
Polarizability41.38 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.994
Blood Brain Barrier+0.69
Caco-2 permeable-0.7187
P-glycoprotein substrateNon-substrate0.5399
P-glycoprotein inhibitor INon-inhibitor0.5216
P-glycoprotein inhibitor IIInhibitor0.6048
Renal organic cation transporterInhibitor0.5074
CYP450 2C9 substrateNon-substrate0.7944
CYP450 2D6 substrateNon-substrate0.8485
CYP450 3A4 substrateSubstrate0.5571
CYP450 1A2 substrateNon-inhibitor0.758
CYP450 2C9 inhibitorNon-inhibitor0.5121
CYP450 2D6 inhibitorNon-inhibitor0.741
CYP450 2C19 inhibitorInhibitor0.5165
CYP450 3A4 inhibitorNon-inhibitor0.7898
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7423
Ames testNon AMES toxic0.6524
CarcinogenicityNon-carcinogens0.7454
BiodegradationNot ready biodegradable0.9938
Rat acute toxicity2.5527 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.856
hERG inhibition (predictor II)Inhibitor0.8278
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

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Details1. Mitogen-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
  1. 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 21:27 / Updated at June 12, 2020 16:52