(1R,3S,4S,5R)-3-[(4-amino-3-fluoro-5-{[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxy}phenyl)methyl]-5-{[(3-tert-butylphenyl)methyl]amino}-4-hydroxy-1λ⁴-thian-1-one - Moligand™ , Inhibitor of beta-secretase 1, CAS No.R608654, Inhibitor of beta-secretase 1

CAS: R608654 Cat. No.: R608654 PubChem CID: 51003469

GRADE & PURITY Moligand™

Synonyms

compound 11d

Storage

Room temperature

Specifications

Synonyms

compound 11d

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of beta-secretase 1

Names and Identifiers

• Canonical Smiles: COC[C@H](C(F)(F)F)Oc1cc(C[C@@H]2C[S@@](=O)C[C@@H]([C@H]2O)NCc2cccc(c2)C(C)(C)C)cc(c1N)F
• IUPAC Name: (1R,3S,4S,5R)-3-[(4-amino-3-fluoro-5-{[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxy}phenyl)methyl]-5-{[(3-tert-butylphenyl)methyl]amino}-4-hydroxy-1λ⁴-thian-1-one
• InChIKey: FIUDDEQHPBHZBI-XPLIUGCLSA-N
• INCHI: 1S/C27H36F4N2O4S/c1-26(2,3)19-7-5-6-16(9-19)12-33-21-15-38(35)14-18(25(21)34)8-17-10-20(28)24(32)22(11-17)37-23(13-36-4)27(29,30)31/h5-7,9-11,18,21,23,25,33-34H,8,12-15,32H2,1-4H3/t18-,21+,23-,25+,38-/m1/s1
• Isomeric SMILES: CC(C)(C)C1=CC=CC(=C1)CN[C@H]2C[S@](=O)C[C@H]([C@@H]2O)CC3=CC(=C(C(=C3)F)N)O[C@H](COC)C(F)(F)F
• PubChem CID: 51003469

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Aminophenyl ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Aminophenyl ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminophenyl ethers
• Alternative Parents: Phenylpropanes Aniline and substituted anilines Benzylamines Phenylmethylamines Phenoxy compounds Alkyl aryl ethers Aralkylamines Fluorobenzenes Thianes Aryl fluorides Secondary alcohols 1,2-aminoalcohols Sulfoxides Dialkylamines Dialkyl ethers Sulfinyl compounds Hydrocarbon derivatives Primary amines Alkyl fluorides Organic oxides Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminophenyl ether - Phenylpropane - Phenylmethylamine - Phenoxy compound - Aniline or substituted anilines - Benzylamine - Alkyl aryl ether - Halobenzene - Aralkylamine - Fluorobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Thiane - 1,2-aminoalcohol - Sulfoxide - Secondary alcohol - Organoheterocyclic compound - Sulfinyl compound - Dialkyl ether - Secondary aliphatic amine - Ether - Secondary amine - Alkyl halide - Alkyl fluoride - Organic oxygen compound - Alcohol - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Primary amine - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminophenyl ethers. These are aromatic compounds that contain a phenol ether, which carries an amine group on the benzene ring.
• 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)

CYP3A4 Tclin Cytochrome P450 3A4 (1 Activities)

Discover Target: CYP3A4

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

CTSD Tchem Cathepsin D (1 Activities)

Discover Target: CTSD

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

BACE1 Tchem Beta-secretase 1 (3 Activities)

Discover Target: BACE1

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