elenbecestat - Moligand™ , Beta-secretase 1 inhibitor, CAS No.E610096, Beta-secretase 1 inhibitor

CAS: E610096 Cat. No.: E610096 PubChem CID: 57827330

GRADE & PURITY Moligand™

Synonyms

AACUJFVOHGRMTR-DPXNYUHVSA-N | 1421852-77-8 | EMAPALUMAB [WHO-DD] | Elenbecestat [INN] | Elenbecestat [USAN] | AKOS040733087 | E2609 | E-2609 | SCHEMBL2620149 | D87146 | E2609E2609 | HY-109055 | N-{3-[(4aS,5R,7aS)-2-Amino-5-methyl-4a,5-dihydro-4H-furo[3,4-

Storage

Room temperature

Specifications

同義語

AACUJFVOHGRMTR-DPXNYUHVSA-N | 1421852-77-8 | EMAPALUMAB [WHO-DD] | Elenbecestat [INN] | Elenbecestat [USAN] | AKOS040733087 | E2609 | E-2609 | SCHEMBL2620149 | D87146 | E2609E2609 | HY-109055 | N-{3-[(4aS,5R,7aS)-2-Amino-5-methyl-4a,5-dihydro-4H-furo[3,4-

仕様と純度

Moligand™

保管条件

Room temperature

等級

Moligand™

アクションタイプ

INHIBITOR

作用メカニズム

Beta-secretase 1 inhibitor

名前と識別子

• カノニカル・スマイル: C[C@H]1OC[C@]2([C@@H]1CSC(=N2)N)c1cc(ccc1F)NC(=O)c1cnc(cn1)C(F)F
• IUPAC Name: N-[3-[(4aS,5R,7aS)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide
• InChIKey: AACUJFVOHGRMTR-DPXNYUHVSA-N
• INCHI: 1S/C19H18F3N5O2S/c1-9-12-7-30-18(23)27-19(12,8-29-9)11-4-10(2-3-13(11)20)26-17(28)15-6-24-14(5-25-15)16(21)22/h2-6,9,12,16H,7-8H2,1H3,(H2,23,27)(H,26,28)/t9-,12-,19-/m1/s1
• 異性体SMILES: C[C@@H]1[C@H]2CSC(=N[C@]2(CO1)C3=C(C=CC(=C3)NC(=O)C4=NC=C(N=C4)C(F)F)F)N
• PubChem CID: 57827330

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Pyrazinecarboxamides 2-heteroaryl carboxamides Fluorobenzenes 1,3-thiazines Aryl fluorides Oxolanes Heteroaromatic compounds Isothioureas Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Dialkyl ethers Carboximidamides Azacyclic compounds Hydrocarbon derivatives Amines Alkyl fluorides Organic oxides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aromatic anilide - Pyrazine carboxylic acid or derivatives - Pyrazinecarboxamide - 2-heteroaryl carboxamide - Fluorobenzene - Halobenzene - Meta-thiazine - Aryl fluoride - Aryl halide - Pyrazine - Heteroaromatic compound - Oxolane - Carboxamide group - Isothiourea - Secondary carboxylic acid amide - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Amine - Alkyl halide - Alkyl fluoride - Organic oxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
• 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

関連ターゲット（人間）

BACE1 Tchem Beta-secretase 1 (2 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

Homo sapiens (32628 Activities)

Explore this target

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

作用メカニズム

化学的性質と物理的性質

• 分子量: 437.400 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 437.113 Da
• Monoisotopic Mass: 437.113 Da
• Topological Polar Surface Area: 128.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 687.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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

よくある質問

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is E610096. InChIKey AACUJFVOHGRMTR-DPXNYUHVSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.