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β-Secretase Inhibitor IV - ≥95%, high purity , CAS No.797035-11-1, Inhibitor of beta-secretase 1;Inhibitor of beta-secretase 2;Inhibitor of cathepsin D

Moligand™
≥95%

CAS#: 797035-11-1
Formula: C₃₁H₃₈N₄O₅S
Molecular Weight: 578.72
PubChem CID: 5287532

Item Number

S343164

Grouped product items
SKU	Size	Availability	Price	Qty
S343164-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$236.90

a compound that binds to the active site of BACE-1 and potently blocks its proteolytic activity

View related series

beta-secretase 1 Inhibitor beta-secretase 2 Inhibitor cathepsin D Inhibitor

Basic Description

Specifications & Purity	Moligand™, ≥95%
Storage Temp	Store at 2-8°C
Shipped In	Wet ice
Grade	Moligand™
Action Type	INHIBITOR
Mechanism of action	Inhibitor of beta-secretase 1;Inhibitor of beta-secretase 2;Inhibitor of cathepsin D
Note	Following reconstitution, aliquot and freeze (-20°C). Stock solutions are stable for up to 3 months at -20°C.
Product Description	β-Secretase Inhibitor IV, a cell-permeable isophthalamide compound containing a hydroxyethylamine motif which binds to BACE-1 active site and potently blocks its proteolytic activity. The compound displays greater selectivity over other aspartyl proteases. β-Secretase Inhibitor IV is an inhibitor of BACE and BACE2.

pKa

pKₐ: 13.72 (Predicted), pKₐ: 8.35 (Predicted)

Ki Data

Beta-secretase 1: Ki= 233 nM (human); Beta secretase 2: Ki= 240 nM (human); Cathepsin D: Ki= 448 nM (human)

Associated Targets

REN Tclin Renin 0 Activities

Discover Target: REN

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CTSD Tchem Cathepsin D 0 Activities

Discover Target: CTSD

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

BACE1 Tchem Beta-secretase 1 0 Activities

Discover Target: BACE1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

BACE2 Tchem Beta-secretase 2 0 Activities

Discover Target: BACE2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ACHE Tclin Acetylcholinesterase 0 Activities

Discover Target: ACHE

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

APP Tclin Amyloid-beta A4 protein 0 Activities

Discover Target: APP

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

BCHE Tclin Cholinesterase 0 Activities

Discover Target: BCHE

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Names and Identifiers

IUPAC Name	3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
INCHI	InChI=1S/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/t21-,28+,29-/m1/s1
InChi Key	VPNIQGRFZCTBEZ-SPTGULJVSA-N
Canonical SMILES	CC(C1=CC=CC=C1)NC(=O)C2=CC(=CC(=C2)N(C)S(=O)(=O)C)C(=O)NC(CC3=CC=CC=C3)C(CNC4CC4)O
Isomeric SMILES	C[C@H](C1=CC=CC=C1)NC(=O)C2=CC(=CC(=C2)N(C)S(=O)(=O)C)C(=O)N[C@@H](CC3=CC=CC=C3)[C@@H](CNC4CC4)O
PubChem CID	5287532
Molecular Weight	578.72

Solubility

Soluble in DMSO, and methanol.

Refractive Index

n20D1.64 (Predicted)

Melt Point(°C)

103-105° C

References

1. Ghosh AK, Kumaragurubaran N, Hong L, Kulkarni SS, Xu X, Chang W, Weerasena V, Turner R, Koelsch G, Bilcer G et al.. (2007) Design, synthesis, and X-ray structure of potent memapsin 2 (beta-secretase) inhibitors with isophthalamide derivatives as the P2-P3-ligands.. J Med Chem, 50 (10): (2399-407). [PMID:17432843]

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