Doramapimod (CHEM020173)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:52:52 UTC
Update Date2016-11-09 01:16:09 UTC
Accession NumberCHEM020173
Identification
Common NameDoramapimod
ClassSmall Molecule
DescriptionDoramapimod is a P38 MAP kinase inhibitor.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(3-(1,1-Dimethylethyl)-1-(4-methylphenyl)-1H-pyrazol-5-yl)-3-(4-(2-(morpholin-4-yl)ethoxy)naphthalen-1-yl)ureaChEBI
1-[3-Tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]ureaChEBI
BIRB 796ChEBI
BIRB-796ChEBI
1-(5-Tert-butyl-2-P-tolyl-2H-pyrazol-3-yl)-3(4-(2-morpholin-4-yl-ethoxy)naph- thalen-1-yl)ureaMeSH
BIRB796MeSH
Chemical FormulaC31H37N5O3
Average Molecular Mass527.657 g/mol
Monoisotopic Mass527.290 g/mol
CAS Registry Number285983-48-4
IUPAC Name3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-1-{4-[2-(morpholin-4-yl)ethoxy]naphthalen-1-yl}urea
Traditional Namedoramapimod
SMILESCC1=CC=C(C=C1)N1N=C(C=C1NC(=O)NC1=CC=C(OCCN2CCOCC2)C2=C1C=CC=C2)C(C)(C)C
InChI IdentifierInChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
InChI KeyMVCOAUNKQVWQHZ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassPyrazoles
Direct ParentPhenylpyrazoles
Alternative Parents
Substituents
  • Phenylpyrazole
  • Naphthalene
  • Alkyl aryl ether
  • Toluene
  • Monocyclic benzene moiety
  • Morpholine
  • Oxazinane
  • Benzenoid
  • Heteroaromatic compound
  • Carbonic acid derivative
  • Urea
  • Tertiary aliphatic amine
  • Tertiary amine
  • Dialkyl ether
  • Ether
  • Oxacycle
  • Azacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organic nitrogen compound
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0038 g/LALOGPS
logP5.32ALOGPS
logP6.37ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)11.46ChemAxon
pKa (Strongest Basic)6.78ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.65 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity157.01 m³·mol⁻¹ChemAxon
Polarizability59.73 ųChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-003r-0290030000-d0c70178952d29bca8f1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0390000000-de29559d9fb21dd89151Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001r-1920000000-aa8511a5614cb8d8b3bdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0190130000-ed59feaab932c7942064Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05di-1692310000-88a286b95902fd4c9adaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0570-3960000000-5fcad3e9376063d2d631Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000190000-ea512a35acec75d3c82fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0350390000-387b06235c3737d20c49Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03k9-9630300000-fb008a1915b63a1f6a14Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090030000-a6c0b381b2ad36be4b34Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1394860000-238ab4475ee8964f4ed8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01t9-1691210000-ff2da628455146322bc4Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB03044
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID40953
PubChem Compound ID156422
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11896401
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=19244237
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=20655210
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=23685672
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=25358442
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=25589935
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=26044359
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=26232862