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P38α inhibitor 5

CAT: 0931-T203418-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T203418-01Size:10 mg
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CAS Number
2550397-96-9
Target
P38 MAPK
Related Pathways
MAPK
Bioactivity
The compound p38α inhibitor5 (compound 1) is a PROTAC-type ligand that targets p38 and is utilized in the synthesis of NR-11c.
Smiles
O=C(NCCCC#C)C1=CC=C(C(=C1)N2C(=O)C(Br)=C(OCC3=CC=C(F)C=C3F)C=C2C)C
Molecular Formula
C26H23BrF2N2O3
Molecular Weight
529.37
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-[3-Bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1(2H)-pyridinyl]-4-methyl-N-4-pentyn-1-ylbenzamide
CAS Number2550397-96-9
PubChem CID172677317
IUPAC Name3-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-4-methyl-N-pent-4-ynylbenzamide
Molecular FormulaC26H23BrF2N2O3
Molecular Weight529.4
XLogP5.2
Topological Polar Surface Area58.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count34
Formal Charge0
Complexity881
SMILES
CC1=C(C=C(C=C1)C(=O)NCCCC#C)N2C(=CC(=C(C2=O)Br)OCC3=C(C=C(C=C3)F)F)C
InChI
InChI=1S/C26H23BrF2N2O3/c1-4-5-6-11-30-25(32)18-8-7-16(2)22(13-18)31-17(3)12-23(24(27)26(31)33)34-15-19-9-10-20(28)14-21(19)29/h1,7-10,12-14H,5-6,11,15H2,2-3H3,(H,30,32)
InChIKey
QLEBSHDRQODERX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-[3-Bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1(2H)-pyridinyl]-4-methyl-N-4-pentyn-1-ylbenzamide
CAS: 2550397-96-9
CID: 172677317
Formula: C26H23BrF2N2O3
MW: 529.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight529.4
XLogP35.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass528.08601
Monoisotopic Mass528.08601
Topological Polar Surface Area58.6 Ų
Heavy Atom Count34
Formal Charge0
Complexity881
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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