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ERX-41

CAT: 0931-T78528-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T78528-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2440087-54-5
Target
Others, Lipase
Related Pathways
Metabolism, Others
Bioactivity
ERX-41 is an orally active, stereospecific small molecule that targets lysosomal acid lipase A (LIPA) . It induces endoplasmic reticulum (ER) stress, leading to cell death independently of its LIPA activity yet reliant on its ER localization, suggesting a role in targeted solid tumor therapies [1].
Smiles
N(C(=O)C1=CC(OCCO)=C(N(=O)=O)C=C1)C2=C(OCC(C)C)C=C(C(NC3=C(OCC(C)C)C=C(C(N[C@H]4CC[C@H](C)CC4)=O)C=C3)=O)C=C2
Molecular Formula
C38H48N4O9
Molecular Weight
704.81
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

4-[[4-[[3-(2-hydroxyethoxy)-4-nitrobenzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-N-(4-methylcyclohexyl)-3-(2-methylpropoxy)benzamide
CAS Number2440087-54-5
PubChem CID153603617
IUPAC Name4-[[4-[[3-(2-hydroxyethoxy)-4-nitrobenzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-N-(4-methylcyclohexyl)-3-(2-methylpropoxy)benzamide
Molecular FormulaC38H48N4O9
Molecular Weight704.8
XLogP6.7
Topological Polar Surface Area181
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count15
Heavy Atom Count51
Formal Charge0
Complexity1130
SMILES
CC1CCC(CC1)NC(=O)C2=CC(=C(C=C2)NC(=O)C3=CC(=C(C=C3)NC(=O)C4=CC(=C(C=C4)[N+](=O)[O-])OCCO)OCC(C)C)OCC(C)C
InChI
InChI=1S/C38H48N4O9/c1-23(2)21-50-33-18-26(36(44)39-29-11-6-25(5)7-12-29)8-13-30(33)40-37(45)27-9-14-31(34(19-27)51-22-24(3)4)41-38(46)28-10-15-32(42(47)48)35(20-28)49-17-16-43/h8-10,13-15,18-20,23-25,29,43H,6-7,11-12,16-17,21-22H2,1-5H3,(H,39,44)(H,40,45)(H,41,46)
InChIKey
QOYORXKDWMJNHD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-[[4-[[3-(2-hydroxyethoxy)-4-nitrobenzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-N-(4-methylcyclohexyl)-3-(2-methylpropoxy)benzamide
CAS: 2440087-54-5
CID: 153603617
Formula: C38H48N4O9
MW: 704.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight704.8
XLogP36.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count15
Exact Mass704.34212912
Monoisotopic Mass704.34212912
Topological Polar Surface Area181 Ų
Heavy Atom Count51
Formal Charge0
Complexity1130
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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