TAK-070 - Moligand™ , Inhibitor of beta-secretase 1, CAS No.212571-56-7, Inhibitor of beta-secretase 1

CAS: 212571-56-7 Cat. No.: T614309 PubChem CID: 10112962

GRADE & PURITY Moligand™

Synonyms

TAK-070 free base|TAK-070|212571-56-7|PNM9E64544|J3.229.705F|N,N-dimethyl-2-[(2R)-6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanamine|2-((2R)-6-(4-Biphenylylmethoxy)-1,2,3,4-tetrahydro-2-naphthalenyl)-N,N-dimethylethanamine|2-Naphthal

Storage

Room temperature

Specifications

Sinonimi

TAK-070 free base | TAK-070 | 212571-56-7 | PNM9E64544 | J3.229.705F | N,N-dimethyl-2-[(2R)-6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanamine | 2-((2R)-6-(4-Biphenylylmethoxy)-1,2,3,4-tetrahydro-2-naphthalenyl)-N,N-dimethylethanamine | 2-Naphthal

Specifiche e purezza

Moligand™

Condizioni di conservazione di stoccaggio

Room temperature

Grado

Moligand™

Tipo di azione

INHIBITOR

Meccanismo d'azione

Inhibitor of beta-secretase 1

Nomi e identificatori

• Sorrisi canonici: CN(CC[C@@H]1CCc2c(C1)ccc(c2)OCc1ccc(cc1)c1ccccc1)C
• IUPAC Name: N,N-dimethyl-2-[(2R)-6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanamine
• InChIKey: SETMAZMOXYOEJA-NRFANRHFSA-N
• INCHI: 1S/C27H31NO/c1-28(2)17-16-21-8-13-26-19-27(15-14-25(26)18-21)29-20-22-9-11-24(12-10-22)23-6-4-3-5-7-23/h3-7,9-12,14-15,19,21H,8,13,16-18,20H2,1-2H3/t21-/m0/s1
• Isomeri SMILES: CN(C)CC[C@@H]1CCC2=C(C1)C=CC(=C2)OCC3=CC=C(C=C3)C4=CC=CC=C4
• PubChem CID: 10112962

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Tetralins Phenol ethers Aralkylamines Alkyl aryl ethers Trialkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Biphenyl - Tetralin - Phenol ether - Aralkylamine - Alkyl aryl ether - Tertiary aliphatic amine - Tertiary amine - Ether - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aromatic homopolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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

Obiettivi associati (umani)

BACE1 Tchem Beta-secretase 1 (1 Activities)

Discover Target: BACE1

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

Proprietà chimiche e fisiche

• Peso molecolare: 385.500 g/mol
• XLogP3: 6.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 385.241 Da
• Monoisotopic Mass: 385.241 Da
• Topological Polar Surface Area: 12.500 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 463.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1