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Doramapimod (hydrochloride)

CAT: 0804-HY-10320A-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-10320A-01Size:5 mg
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Description
Doramapimod hydrochloride (BIRB 796 hydrochloride) is an anti-inflammatory compound with biological activity through inhibition of p38 MAPK. Doramapimod hydrochloride can significantly inhibit the activities of TNF-α and IL-1β induced by LPS, LTA and PGN. Doramapimod hydrochloride showed a stronger inhibitory effect on inflammation induced by all three bacterial toxins, which was more significant compared with the effects of other compounds. Doramapimod hydrochloride can be used in the research of autoimmune diseases[1].
CAS Number
1283526-53-3
Product Name Alternative
BIRB 796 (hydrochloride)
UNSPSC
12352005
Target
Autophagy; p38 MAPK; Raf
Type
Reference compound
Related Pathways
Autophagy; MAPK/ERK Pathway
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/doramapimod-hydrochloride.html
Purity
98.21
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(NC1=CC(C(C)(C)C)=NN1C2=CC=C(C)C=C2)NC3=C4C=CC=CC4=C(OCCN5CCOCC5)C=C3.Cl
Molecular Formula
C31H38ClN5O3
Molecular Weight
564.12
References & Citations
[1]Dietrich J, et al. The design, synthesis, and evaluation of 8 hybrid DFG-out allosteric kinase inhibitors. Bioorg Med Chem. 2010 Aug 1;18 (15) :5738-48|[2]Cicenas J, et al. JNK, p38, ERK, and SGK1 Inhibitors in Cancer. Cancers (Basel) . 2017 Dec 21;10 (1) . pii: E1.|[3]Kuma Y, et al. BIRB796 inhibits all p38 MAPK isoforms in vitro and in vivo. J Biol Chem, 2005, 280 (20), 19472-19479.|[4]He D, et al. BIRB796, the inhibitor of p38 mitogen-activated protein kinase, enhances the efficacy of chemotherapeutic agents in ABCB1 overexpression cells. PLoS One. 2013;8 (1) :e54181.|[5]Park JK, et al. p38 mitogen-activated protein kinase inhibition ameliorates angiotensin II-induced target organ damage. Hypertension. 2007 Mar;49 (3) :481-9.|[6]Anti-inflammatory effects of a p38 MAP kinase inhibitor, doramapimod, against bacterial cell wall toxins in equine whole blood
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
Phase 2

Chemical Information

Doramapimod hydrochloride
CAS Number1283526-53-3
PubChem CID68107492
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea;hydrochloride
Molecular FormulaC31H38ClN5O3
Molecular Weight564.1
Topological Polar Surface Area80.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count40
Formal Charge0
Complexity777
SMILES
CC1=CC=C(C=C1)N2C(=CC(=N2)C(C)(C)C)NC(=O)NC3=CC=C(C4=CC=CC=C43)OCCN5CCOCC5.Cl
InChI
InChI=1S/C31H37N5O3.ClH/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);1H
InChIKey
WVPYACKQYUYZGC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Doramapimod hydrochloride
CAS: 1283526-53-3
CID: 68107492
Formula: C31H38ClN5O3
MW: 564.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight564.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass563.2663178
Monoisotopic Mass563.2663178
Topological Polar Surface Area80.7 Ų
Heavy Atom Count40
Formal Charge0
Complexity777
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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