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FS-694

CAT: 0931-T206580-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T206580-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1417404-27-3
Target
P38 MAPK
Related Pathways
MAPK
Bioactivity
FS-694 is an inhibitor of p38α, with an IC50 value of 0.2 nM. It can also suppress the release of TNFα in human whole blood, exhibiting an IC50 of 35.0 nM.
Smiles
O=C(NC1=CC(=CC=C1F)NC2=CC=C3C(=O)C4=CC(=CC=C4CCC3=C2)C(=O)NCCN5CCOCC5)C=6C=CC=CC6
Molecular Formula
C35H33FN4O4
Molecular Weight
592.659
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-[(3-Benzamido-4-Fluoranyl-Phenyl)amino]-~{n}-(2-Morpholin-4-Ylethyl)-11-Oxidanylidene-5,6-Dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulene-9-Carboxamide
CAS Number1417404-27-3
PubChem CID71545859
IUPAC Name13-(3-benzamido-4-fluoroanilino)-N-(2-morpholin-4-ylethyl)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxamide
Molecular FormulaC35H33FN4O4
Molecular Weight592.7
XLogP5.1
Topological Polar Surface Area99.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count44
Formal Charge0
Complexity986
SMILES
C1CC2=C(C=CC(=C2)NC3=CC(=C(C=C3)F)NC(=O)C4=CC=CC=C4)C(=O)C5=C1C=CC(=C5)C(=O)NCCN6CCOCC6
InChI
InChI=1S/C35H33FN4O4/c36-31-13-11-28(22-32(31)39-35(43)24-4-2-1-3-5-24)38-27-10-12-29-25(20-27)8-6-23-7-9-26(21-30(23)33(29)41)34(42)37-14-15-40-16-18-44-19-17-40/h1-5,7,9-13,20-22,38H,6,8,14-19H2,(H,37,42)(H,39,43)
InChIKey
JWZSSEWMVYKYKW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-[(3-Benzamido-4-Fluoranyl-Phenyl)amino]-~{n}-(2-Morpholin-4-Ylethyl)-11-Oxidanylidene-5,6-Dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulene-9-Carboxamide
CAS: 1417404-27-3
CID: 71545859
Formula: C35H33FN4O4
MW: 592.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight592.7
XLogP35.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass592.24858371
Monoisotopic Mass592.24858371
Topological Polar Surface Area99.8 Ų
Heavy Atom Count44
Formal Charge0
Complexity986
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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