LY2886721 - Moligand™, ≥99% , Inhibitor of beta-secretase 1, CAS No.1262036-50-9, Inhibitor of beta-secretase 1

CAS: 1262036-50-9 Cat. No.: L125253 분자식: C₁₈H₁₆F₂N₄O₂S 분자량: 390.41

GRADE & PURITY Moligand™, ≥99%

Synonyms

AS-56127 | MFCD22124078 | AC-33097 | (benzyloxycarbonyl)-glycine | BCP02507 | N-{3-[(4as,7as)-2-Amino-4a,5-Dihydro-4h-Furo[3,4-D][1,3]thiazin-7a(7h)-Yl]-4-Fluorophenyl}-5-Fluoropyridine-2-Carboxamide | J-522974 | N-[3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydr

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

LY2886721 is an BACE inhibitor used for the treatment of Alzheimer's Disease. Phase 1/2.

Specifications

동의어

AS-56127 | MFCD22124078 | AC-33097 | (benzyloxycarbonyl)-glycine | BCP02507 | N-{3-[(4as,7as)-2-Amino-4a,5-Dihydro-4h-Furo[3,4-D][1,3]thiazin-7a(7h)-Yl]-4-Fluorophenyl}-5-Fluoropyridine-2-Carboxamide | J-522974 | N-[3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydr

사양 및 순도

Moligand™, ≥99%

생화학 및 생리적 메커니즘

Potent and selective BACE-1 inhibitor (IC 50 = 20.3 nM for recombinant hBACE-1). Human BACE2 is inhibited with an IC 50 of 10.2 nM. Does not inhibit other aspartyl proteases such as cathepsin D, pepsin, and renin. A potential agent to treat Alzheimer’s Di

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

≥99%

이름과 식별자

Pubchem Sid

528765348

정식 스마일

C1C2CSC(=NC2(CO1)C3=C(C=CC(=C3)NC(=O)C4=NC=C(C=C4)F)F)N

IUPAC Name

N-[3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide

InChIKey

NIDRNVHMMDAAIK-YPMLDQLKSA-N

INCHI

1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1

이성체 SMILES

C1[C@H]2CSC(=N[C@]2(CO1)C3=C(C=CC(=C3)NC(=O)C4=NC=C(C=C4)F)F)N

분자량

390.41

Reaxy-Rn

25251199

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25251199&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: Pyridinecarboxamides 2-heteroaryl carboxamides Fluorobenzenes 1,3-thiazines Aryl fluorides Oxolanes Heteroaromatic compounds Secondary carboxylic acid amides Isothioureas Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Carboximidamides Dialkyl ethers Organofluorides Amines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aromatic anilide - Pyridinecarboxamide - Pyridine carboxylic acid or derivatives - 2-heteroaryl carboxamide - Fluorobenzene - Halobenzene - Meta-thiazine - Aryl fluoride - Aryl halide - Pyridine - 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 - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Amine - 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 (5 Activities)

Discover Target: BACE1

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

BACE2 Tchem Beta-secretase 2 (1 Activities)

Discover Target: BACE2

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

CTSD Tchem Cathepsin D (3201 Activities)

Discover Target: CTSD

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

BACE2 Tchem Beta secretase 2 (1716 Activities)

Discover Target: BACE2

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

관련 대상(비인간)

Abcb1b P-glycoprotein 1 (174 Activities)

Discover Target: Abcb1b

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: DMSO 9 mg/mL (23.05 mM); Water <1 mg/mL (<1 mM); Ethanol <1 mg/mL (<1 mM)
• 분자량: 390.400 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 390.096 Da
• Monoisotopic Mass: 390.096 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 610.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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