Compound E

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CAS Number

209986-17-4

Synonyms

γ-Secretase-IN-1

Target

Secretase

Applications

Stem Cells & Wnt

Molecular Formula

C27H24F2N4O3

Additionnal Information

Compound E (γ-Secretase-IN-1) is a potent inhibitor of γ-secretase, which blocks γ-secretase-mediated cleavage of Notch with an IC50 of 0.32 nM. It also suppresses the production of β-amyloid (40) and β-amyloid (42) with IC50 values of 0.24 nM and 0.37 nM, respectively. It also inhibits Notch signalling, significantly disrupting gonadotropin-dependent follicle growth and halting progression to the preovulatory stage of development.

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 Number	209986-17-4
PubChem CID	11306390
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 Formula	C27H24F2N4O3
Molecular Weight	490.5
XLogP	3.6
Topological Polar Surface Area	90.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Heavy Atom Count	36
Formal Charge	0
Complexity	837

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

CAS: 209986-17-4

CID: 11306390

Formula: C27H24F2N4O3

MW: 490.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	490.5
XLogP3	3.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	490.18164696
Monoisotopic Mass	490.18164696
Topological Polar Surface Area	90.9 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	837
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Alternative Products

Catalog	Name
ALX-550-516-M025	Compound A
XXC35825-01	Compound 3a
Fr16729-01	Compound Fr16729
PDK0296-01	Compound PDK0296
PDK0264-01	Compound PDK0264
Fr14090-01	Compound Fr14090
Fr14018-01	Compound Fr14018
Fr13991-01	Compound Fr13991
Fr13830-01	Compound Fr13830
Fr13814-01	Compound Fr13814

Compound E

Chemical Information

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