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P38α inhibitor 2

CAT: 0804-HY-131335-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-131335-01Size:5 mg
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Description
P38α inhibitor 2 is a highly potent and selective p38α MAPK inhibitor, with a pIC50 of 9.6. p38α inhibitor 2 inhibits the hERG ion channel (IC50=27 μM) and shows a promising selectivity profile when tested in a panel of 51 other protein kinases ([1].
CAS Number
1095003-80-7
UNSPSC
12352005
Target
P38 MAPK
Type
Reference compound
Related Pathways
MAPK/ERK Pathway
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/p38α-inhibitor-2.html
Purity
98.03
Solubility
DMSO : 250 mg/mL (ultrasonic)
Smiles
O=C(NC1CC1)C2=CC=C(C)C(N3C(C(NC(C4=CC=CC=C4OCCNC)(C)C)=NC=C3)=O)=C2
Molecular Formula
C27H33N5O3
Molecular Weight
475.58
References & Citations
[1]Raubo P, et al. The discovery and evaluation of 3-amino-2 (1H) -pyrazinones as a novel series of selective p38α MAP kinase inhibitors [published online ahead of print, 2020 Jul 15]. Bioorg Med Chem Lett. 2020;30 (18) :127412.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
P38α

Chemical Information

p38alpha Inhibitor 2
CAS Number1095003-80-7
PubChem CID25145735
IUPAC NameN-cyclopropyl-4-methyl-3-[3-[2-[2-[2-(methylamino)ethoxy]phenyl]propan-2-ylamino]-2-oxopyrazin-1-yl]benzamide
Molecular FormulaC27H33N5O3
Molecular Weight475.6
XLogP2.7
Topological Polar Surface Area95.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Heavy Atom Count35
Formal Charge0
Complexity822
SMILES
CC1=C(C=C(C=C1)C(=O)NC2CC2)N3C=CN=C(C3=O)NC(C)(C)C4=CC=CC=C4OCCNC
InChI
InChI=1S/C27H33N5O3/c1-18-9-10-19(25(33)30-20-11-12-20)17-22(18)32-15-13-29-24(26(32)34)31-27(2,3)21-7-5-6-8-23(21)35-16-14-28-4/h5-10,13,15,17,20,28H,11-12,14,16H2,1-4H3,(H,29,31)(H,30,33)
InChIKey
SAZVRXTVWZAHBI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of p38alpha Inhibitor 2
CAS: 1095003-80-7
CID: 25145735
Formula: C27H33N5O3
MW: 475.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight475.6
XLogP32.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Exact Mass475.25833993
Monoisotopic Mass475.25833993
Topological Polar Surface Area95.1 Ų
Heavy Atom Count35
Formal Charge0
Complexity822
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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