(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 - Moligand™ , Inhibitor of beta-secretase 1, CAS No.R609081, Inhibitor of beta-secretase 1

CAS: R609081 Cat. No.: R609081 PubChem CID: 60202321

GRADE & PURITY Moligand™

Synonyms

compound 37 | compound 2

Storage

Room temperature

Specifications

Synonyms

compound 37 | compound 2

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of beta-secretase 1

Names and Identifiers

• Canonical 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
• 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
• InChIKey: IUSARDYWEPUTPN-OZBXUNDUSA-N
• 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
• 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

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylbutylamines

• 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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

BACE1 Tchem Beta-secretase 1 (3 Activities)

Discover Target: BACE1

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

BACE1 Tchem Beta-secretase 1 (15641 Activities)

Discover Target: BACE1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Liver microsomes (16955 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Canis familiaris (36305 Activities)

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Rattus norvegicus (775804 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

LLC-PK1 (2135 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action