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YUM70

CAT: 0931-T8901-04Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T8901-04Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
423145-35-1
Target
Apoptosis, HSP, GPCR
Related Pathways
Endocrinology/Hormones, Cytoskeletal Signaling, GPCR/G Protein, Metabolism, Apoptosis
Purity
0.9801
Bioactivity
YUM70 is a potent and selective inhibitor of glucose-regulated protein 78 (GRP78), with an IC50 of 1.5 μM for inhibiting GRP78 ATPase activity of the full-length protein. It induces endoplasmic reticulum (ER) stress-mediated apoptosis in pancreatic cancer.
Smiles
CCCC(=O)NC(c1ccc2OCOc2c1)c1cc(Cl)c2cccnc2c1O
Molecular Formula
C21H19ClN2O4
Molecular Weight
398.84
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-(Benzo[d][1,3]dioxol-5-yl(5-chloro-8-hydroxyquinolin-7-yl)methyl)butyramide
CAS Number423145-35-1
PubChem CID3138755
IUPAC NameN-[1,3-benzodioxol-5-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]butanamide
Molecular FormulaC21H19ClN2O4
Molecular Weight398.8
XLogP4.5
Topological Polar Surface Area80.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity550
SMILES
CCCC(=O)NC(C1=CC2=C(C=C1)OCO2)C3=CC(=C4C=CC=NC4=C3O)Cl
InChI
InChI=1S/C21H19ClN2O4/c1-2-4-18(25)24-19(12-6-7-16-17(9-12)28-11-27-16)14-10-15(22)13-5-3-8-23-20(13)21(14)26/h3,5-10,19,26H,2,4,11H2,1H3,(H,24,25)
InChIKey
BIQMEYCMAGHOEQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(Benzo[d][1,3]dioxol-5-yl(5-chloro-8-hydroxyquinolin-7-yl)methyl)butyramide
CAS: 423145-35-1
CID: 3138755
Formula: C21H19ClN2O4
MW: 398.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight398.8
XLogP34.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass398.1033348
Monoisotopic Mass398.1033348
Topological Polar Surface Area80.7 Ų
Heavy Atom Count28
Formal Charge0
Complexity550
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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A22559-1YUM70 1mg
A22559-200YUM70 200mg
A22559-5YUM70 5mg

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