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Compound E

CAT: 0804-HY-14176-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-14176-01Size:1 mg
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Description
Compound E is a γ-secretase inhibitor. Compound E blocks β-amyloid (40), β-amyloid (42), and Notch γ-secretase cleavage with IC50s of 0.24, 0.37, 0.32 nM, respectively.
CAS Number
209986-17-4
Product Name Alternative
γ-Secretase-IN-1
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
γ-secretase
Type
Reference compound
Related Pathways
Neuronal Signaling; Stem Cell/Wnt
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/Compound_E.html
Purity
99.97
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
FC1=CC(CC(N[C@@H](C)C(N[C@@H]2C(N(C)C(C=CC=C3)=C3C(C4=CC=CC=C4)=N2)=O)=O)=O)=CC(F)=C1
Molecular Formula
C27H24F2N4O3
Molecular Weight
490.50
Precautions
H302, H315, H319, H335
References & Citations
[1]Beher D, et al. Pharmacological knock-down of the presenilin 1 heterodimer by a novel gamma -secretase inhibitor: implications for presenilin biology. J Biol Chem. 2001 Nov 30;276 (48) :45394-402.|[2]Rasul S, et al. Inhibition of gamma-secretase induces G2/M arrest and triggers apoptosis in breast cancer cells. Br J Cancer. 2009 Jun 16;100 (12) :1879-88.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, sealed storage, away from moisture and light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Compound E

Compound E is an L-alanine derivative that is the amide obtained by formal condensation of the carboxy group of N-[(3,5-difluorophenyl)acetyl]-L-alanine with the amino group of (3S)-3-amino-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one. An inhibitor of memapsin 2 (gamma-secretase). It has a role as an EC 3.4.23.46 (memapsin 2) inhibitor. It is a 1,4-benzodiazepinone, a difluorobenzene and a L-alanine derivative.

CAS Number209986-17-4
PubChem CID11306390
IUPAC Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
Molecular FormulaC27H24F2N4O3
Molecular Weight490.5
XLogP3.6
Topological Polar Surface Area90.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity837
SMILES
C[C@@H](C(=O)N[C@@H]1C(=O)N(C2=CC=CC=C2C(=N1)C3=CC=CC=C3)C)NC(=O)CC4=CC(=CC(=C4)F)F
InChI
InChI=1S/C27H24F2N4O3/c1-16(30-23(34)14-17-12-19(28)15-20(29)13-17)26(35)32-25-27(36)33(2)22-11-7-6-10-21(22)24(31-25)18-8-4-3-5-9-18/h3-13,15-16,25H,14H2,1-2H3,(H,30,34)(H,32,35)/t16-,25+/m0/s1
InChIKey
JNGZXGGOCLZBFB-IVCQMTBJSA-N
Chemical Structure
2D Structure
2D structure of Compound E
CAS: 209986-17-4
CID: 11306390
Formula: C27H24F2N4O3
MW: 490.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight490.5
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass490.18164696
Monoisotopic Mass490.18164696
Topological Polar Surface Area90.9 Ų
Heavy Atom Count36
Formal Charge0
Complexity837
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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