Elenbecestat - Moligand™, ≥98% , Inhibitor of beta-secretase 1, CAS No.1388651-30-6, Inhibitor of beta-secretase 1

CAS: 1388651-30-6 Cat. No.: E414078 분자식: C₁₉H₁₈F₃N₅O₂S 분자량: 437.44

GRADE & PURITY Moligand™, ≥98%

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

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Elenbecestat (E2609) is a potent, orally bioavailable and CNS-penetrant BACE-1 inhibitor. Elenbecestat has the potential for Alzheimer's disease (AD) research。

Specifications

동의어

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-

사양 및 순도

Moligand™, ≥98%

생화학 및 생리적 메커니즘

Elenbecestat (E2609) is a novel BACE1 inhibitor, demonstrating prolonged reductions in plasma beta-amyloid levels after single dosing.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

INHIBITOR

작동 메커니즘

Inhibitor of beta-secretase 1

순수함

≥98%

제품 특성

• ALogP: 1.4

이름과 식별자

• Pubchem Sid: 528764386
• 정식 스마일: CC1C2CSC(=NC2(CO1)C3=C(C=CC(=C3)NC(=O)C4=NC=C(N=C4)C(F)F)F)N
• 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
• 이성체 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
• 대체 CAS: 1388651-30-6
• 분자량: 437.44
• Reaxy-Rn: 19374186
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19374186&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

관련 대상(인간)

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solubility (25°C) In vitro DMSO: 87 mg/mL (198.88 mM); Ethanol: 11 mg/mL (25.14 mM); Water: Insoluble
• 분자량: 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