1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N,5-dimethyl-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide , CAS No.N609180, Inhibitor of beta-secretase 1;Inhibitor of beta-secretase 2

Item Number

N609180

Grouped product items
SKU	Size	Availability	Price	Qty
N609180-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$4,750.90
N609180-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$16,000.90

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Synonyms

compound 3l

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of beta-secretase 1;Inhibitor of beta-secretase 2

Associated Targets

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

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

Names and Identifiers

IUPAC Name	1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N,5-dimethyl-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
INCHI	InChI=1S/C36H38F3N3O3/c1-24-17-29(21-30(18-24)35(45)42(3)25(2)28-14-8-5-9-15-28)34(44)41-32(20-26-11-6-4-7-12-26)33(43)23-40-22-27-13-10-16-31(19-27)36(37,38)39/h4-19,21,25,32-33,40,43H,20,22-23H2,1-3H3,(H,41,44)/t25-,32+,33-/m1/s1
InChi Key	KQGVKXJLEHXBDS-CBHGIOBQSA-N
Canonical SMILES	Cc1cc(cc(c1)C(=O)N([C@@H](c1ccccc1)C)C)C(=O)N[C@H]([C@@H](CNCc1cccc(c1)C(F)(F)F)O)Cc1ccccc1
Isomeric SMILES	CC1=CC(=CC(=C1)C(=O)N(C)[C@H](C)C2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=CC=C3)[C@@H](CNCC4=CC(=CC=C4)C(F)(F)F)O
PubChem CID	117961403

References

1. Ghosh AK, Brindisi M, Yen YC, Lendy EK, Kovela S, Cárdenas EL, Reddy BS, Rao KV, Downs D, Huang X et al.. (2019) Highly Selective and Potent Human β-Secretase 2 (BACE2) Inhibitors against Type 2 Diabetes: Design, Synthesis, X-ray Structure and Structure-Activity Relationship Studies.. ChemMedChem, 14 (5): (545-560). [PMID:30637955]

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Basic Description