Atabecestat - Moligand™, ≥98% , Beta-secretase 1 inhibitor, CAS No.1200493-78-2, Beta-secretase 1 inhibitor

CAS: 1200493-78-2 Cat. No.: A607791 Formule: C₁₈H₁₄FN₅OS Poids moléculaire: 367.40 Numéro CE: 807-396-1

GRADE & PURITY Moligand™, ≥98%

Synonyms

UNII-2834W8D6GK | 1200493-78-2 | 2-pyridinecarboxamide, N-(3-((4S)-2-amino-4-methyl-4H-1,3-thiazin-4-yl)-4-fluorophenyl)-5-cyano- | RSC-385896 | Atabecestat | EX-A6458 | N-(3-((4S)-2-AMINO-4-METHYL-4H-1,3-THIAZIN-4-YL)-4-FLUOROPHENYL)-5- CYANOPYRIDINE-2-C

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Atabecestat (JNJ-54861911) is a potent brain-penetrant β-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitor, achieves robust and high CSF Aβ reduction. Atabecestat s tolerated and displays a sustained pharmacokinetic (PK) and pharmacodynamic (PD) characteristics. Atabecestat has the potential for Alzheimer's Disease treatment.

Specifications

Synonymes

UNII-2834W8D6GK | 1200493-78-2 | 2-pyridinecarboxamide, N-(3-((4S)-2-amino-4-methyl-4H-1,3-thiazin-4-yl)-4-fluorophenyl)-5-cyano- | RSC-385896 | Atabecestat | EX-A6458 | N-(3-((4S)-2-AMINO-4-METHYL-4H-1,3-THIAZIN-4-YL)-4-FLUOROPHENYL)-5- CYANOPYRIDINE-2-C

Spécifications et pureté

Moligand™, ≥98%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

INHIBITOR

Mécanisme d'action

Beta-secretase 1 inhibitor

Pureté

≥98%

Propriétés du produit

• ALogP: 2

Noms et identifiants

• Sourires canoniques: CC1(C=CSC(=N1)N)C2=C(C=CC(=C2)NC(=O)C3=NC=C(C=C3)C#N)F
• IUPAC Name: N-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
• InChIKey: VLLFGVHGKLDDLW-SFHVURJKSA-N
• INCHI: 1S/C18H14FN5OS/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-8,10H,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1
• Isomères SMILES: C[C@]1(C=CSC(=N1)N)C2=C(C=CC(=C2)NC(=O)C3=NC=C(C=C3)C#N)F
• CAS alternatif: 1200493-78-2
• Termes d'entrée MeSH: 2-pyridinecarboxamide, N-(3-((4S)-2-amino-4-methyl-4H-1,3-thiazin-4-yl)-4-fluorophenyl)-5-cyano-;atabecestat;JNJ-54861911;N-(3-((4S)-2-Amino-4-methyl-4H-1,3-thiazin-4-yl)-4-fluorophenyl)-5-cyano-2-pyridinecarboxamide
• Poids moléculaire: 367.40

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Pyridinecarboxamides 3-pyridinecarbonitriles 2-heteroaryl carboxamides Fluorobenzenes Aryl fluorides Heteroaromatic compounds Secondary carboxylic acid amides Isothioureas Propargyl-type 1,3-dipolar organic compounds Nitriles Carboximidamides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - Pyridine carboxylic acid or derivatives - Pyridinecarboxamide - 2-heteroaryl carboxamide - 3-pyridinecarbonitrile - Halobenzene - Fluorobenzene - Pyridine - Aryl halide - Aryl fluoride - Heteroaromatic compound - Secondary carboxylic acid amide - Isothiourea - Carboxamide group - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Nitrile - Carbonitrile - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: 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

Cibles associées (humaines)

BACE1 Tchem Beta-secretase 1 (3 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)

KCNH2 Tclin Potassium voltage-gated channel subfamily H member 2 (1 Activities)

Discover Target: KCNH2

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

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

CTSE Tchem Cathepsin E (189 Activities)

Discover Target: CTSE

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

Cibles associées (non humaines)

Abcb1b P-glycoprotein 1 (174 Activities)

Discover Target: Abcb1b

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

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 367.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 367.09 Da
• Monoisotopic Mass: 367.09 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 659.000
• 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