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Applications
Enzymes
Peptidases and proteinases
(2R)-N-[(2S,3R)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridine]-4'-yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl]-2-methoxypropanamide , CAS No.R609081, Inhibitor of beta-secretase 1
(2R)-N-[(2S,3R)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridine]-4'-yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl]-2-methoxypropanamide , CAS No.R609081, Inhibitor of beta-secretase 1
Basic Description
Synonyms
compound 37 | compound 2
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
INHIBITOR
Mechanism of action
Inhibitor of beta-secretase 1
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Phenylbutylamines
Intermediate Tree Nodes
Not available
Direct Parent
Phenylbutylamines
Alternative Parents
Amphetamines and derivatives Pyranopyridines Alkyl aryl ethers Aralkylamines Pyridines and derivatives Heteroaromatic compounds Thiazoles Secondary carboxylic acid amides 1,2-aminoalcohols Amino acids and derivatives Secondary alcohols Oxacyclic compounds Dialkylamines Dialkyl ethers Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Phenylbutylamine - Amphetamine or derivatives - Pyranopyridine - Alkyl aryl ether - Aralkylamine - Pyridine - Heteroaromatic compound - Azole - Thiazole - 1,2-aminoalcohol - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Secondary alcohol - Oxacycle - Azacycle - Organoheterocyclic compound - Secondary amine - Carboxylic acid derivative - Dialkyl ether - Secondary aliphatic amine - Ether - Amine - Carbonyl group - Alcohol - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as phenylbutylamines. These are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
(2R)-N-[(2S,3R)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridine]-4'-yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl]-2-methoxypropanamide
INCHI
InChI=1S/C33H44N4O4S/c1-21(40-5)29(39)37-26(16-22-8-6-9-24(14-22)31-34-12-13-42-31)28(38)20-35-27-18-33(10-7-11-33)41-30-25(27)15-23(19-36-30)17-32(2,3)4/h6,8-9,12-15,19,21,26-28,35,38H,7,10-11,16-18,20H2,1-5H3,(H,37,39)/t21-,26+,27+,28-/m1/s1
InChIKey
IUSARDYWEPUTPN-OZBXUNDUSA-N
Smiles
CO[C@@H](C(=O)N[C@H]([C@@H](CN[C@H]1CC2(CCC2)Oc2c1cc(cn2)CC(C)(C)C)O)Cc1cccc(c1)c1nccs1)C
Isomeric SMILES
C[C@H](C(=O)N[C@@H](CC1=CC(=CC=C1)C2=NC=CS2)[C@@H](CN[C@H]3CC4(CCC4)OC5=C3C=C(C=N5)CC(C)(C)C)O)OC
PubChem CID
60202321
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
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