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ChemSpider 2D Image | doramapimod | C31H37N5O3

doramapimod

  • Molecular FormulaC31H37N5O3
  • Average mass527.657 Da
  • Monoisotopic mass527.289612 Da
  • ChemSpider ID137746

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(2-morpholinoethoxy)naphthalen-1-yl)urea
1-[1-(4-Methylphenyl)-3-(2-methyl-2-propanyl)-1H-pyrazol-5-yl]-3-{4-[2-(4-morpholinyl)ethoxy]-1-naphthyl}harnstoff [German] [ACD/IUPAC Name]
1-[1-(4-Methylphenyl)-3-(2-methyl-2-propanyl)-1H-pyrazol-5-yl]-3-{4-[2-(4-morpholinyl)ethoxy]-1-naphthyl}urea [ACD/IUPAC Name]
1-[1-(4-Méthylphényl)-3-(2-méthyl-2-propanyl)-1H-pyrazol-5-yl]-3-{4-[2-(4-morpholinyl)éthoxy]-1-naphtyl}urée [French] [ACD/IUPAC Name]
1-[3-tert-Butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{4-[2-(morpholin-4-yl)ethoxy]-1-naphthyl}urea
285983-48-4 [RN]
8325
doramapimod [INN] [USAN]
HO1A8B3YVV
L66J BO2- AT6N DOTJ& EMVM- ET5NNJ AR D1& CX1&1&1 [WLN]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIRB 796 [DBID]
BIRB-796 [DBID]
D03736 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1358
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1358
      IRRITANT Matrix Scientific 090569
      no pictogram Axon Medchem 1358
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1358
      P261; P262 Biosynth Q-101419
      Warning Axon Medchem 1358
    • Chemical Class:

      A member of the class of pyrazoles that is an immunomodulator used for treatment of rheumatoid arthritis, Crohn's disease and psoriasis. ChEBI CHEBI:40953
    • Bio Activity:

      Doramapimod (BIRB 796) is a highly selective p38? MAPK inhibitor with Kd of 0.1 nM, 330-fold greater selectivity versus JNK2, weak inhibition for c-RAF, Fyn and Lck, insignificant inhibition of ERK-1, SYK, IKK2, ZAP-70, EGFR, HER2, PKA, PKC, PKC?/?/?.; IC50 value: 0.1 nM (Kd) [1]; Target: p38? MAPK ; in vitro: BIRB 796 shows no significant inhibition to ERK-1, SYK, IKK2?, ZAP-70, EGF receptor kinase, HER2, protein kinase A (PKA), PKC, PKC-?, PKC-? (I and II) and PKC-?. MedChem Express HY-10320
      Enzymes Tocris Bioscience 5989
      High affinity and selective p38 kinase inhibitor Tocris Bioscience 5989
      High affinity and selective p38 kinase inhibitor (Kd = 50-100 pM). Exhibits no significant inhibition on a panel of related kinases. Inhibits LPS-induced TNF? production in human PBMCs and whole blood (IC50 values are 21 and 960 nM, respectively). Also inhibits JNK2?2 and c-Raf-1 (IC50 values are 98 nM and 1.4 ?M, respectively). Cell permeable. Tocris Bioscience 5989
      High affinity and selective p38 kinase inhibitor (Kd = 50-100 pM). Exhibits no significant inhibition on a panel of related kinases. Inhibits LPS-induced TNFalpha production in human PBMCs and whole blood (IC50 values are 21 and 960 nM, respectively). Also inhibits JNK2alpha2 and c-Raf-1 (IC50 values are 98 nM and 1.4 muM, respectively). Cell permeable. Tocris Bioscience 5989
      Kinases Tocris Bioscience 5989
      MAPK MedChem Express HY-10320
      MAPK ; MedChem Express HY-10320
      MAPK Family Tocris Bioscience 5989
      p38 MAPK MedChem Express HY-10320

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 631.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.4±3.0 kJ/mol
Flash Point: 335.8±31.5 °C
Index of Refraction: 1.620
Molar Refractivity: 153.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 6.11
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 1640.50
ACD/KOC (pH 5.5): 3679.34
ACD/LogD (pH 7.4): 5.77
ACD/BCF (pH 7.4): 13991.00
ACD/KOC (pH 7.4): 31379.36
Polar Surface Area: 81 Å2
Polarizability: 60.7±0.5 10-24cm3
Surface Tension: 45.6±7.0 dyne/cm
Molar Volume: 436.2±7.0 cm3

Click to predict properties on the Chemicalize site






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