NB-360 - Moligand™ , Inhibitor of beta-secretase 1;Inhibitor of beta-secretase 2, CAS No.N612174, Inhibitor of beta-secretase 1;Inhibitor of beta-secretase 2

CAS: N612174 Cat. No.: N612174 PubChem CID: 66665322

GRADE & PURITY Moligand™

Synonyms

1262857-73-7 | N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide | SCHEMBL360548 | AKOS040733829 | 5-cyano-3-methyl-pyridine-2-carboxylic acid [3-((3R,6R)-5-amino-3,6-dimethyl

Storage

Room temperature

Specifications

동의어

1262857-73-7 | N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide | SCHEMBL360548 | AKOS040733829 | 5-cyano-3-methyl-pyridine-2-carboxylic acid [3-((3R,6R)-5-amino-3,6-dimethyl

사양 및 순도

Moligand™

보관 조건

Room temperature

등급

Moligand™

작업 유형

INHIBITOR

작동 메커니즘

Inhibitor of beta-secretase 1;Inhibitor of beta-secretase 2

이름과 식별자

• 정식 스마일: N#Cc1cnc(c(c1)C)C(=O)Nc1ccc(c(c1)[C@]1(C)CO[C@@](C(=N1)N)(C)C(F)(F)F)F
• IUPAC Name: N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
• InChIKey: BQFHTVUWPJXLOW-VQTJNVASSA-N
• INCHI: 1S/C21H19F4N5O2/c1-11-6-12(8-26)9-28-16(11)17(31)29-13-4-5-15(22)14(7-13)19(2)10-32-20(3,18(27)30-19)21(23,24)25/h4-7,9H,10H2,1-3H3,(H2,27,30)(H,29,31)/t19-,20+/m0/s1
• 이성체 SMILES: CC1=CC(=CN=C1C(=O)NC2=CC(=C(C=C2)F)[C@@]3(CO[C@@](C(=N3)N)(C)C(F)(F)F)C)C#N
• PubChem CID: 66665322

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 3-pyridinecarbonitriles Fluorobenzenes Methylpyridines 1,4-oxazines Aryl fluorides Imidolactams Heteroaromatic compounds Secondary carboxylic acid amides Dialkyl ethers Carboximidamides Carboxamidines Azacyclic compounds Oxacyclic compounds Propargyl-type 1,3-dipolar organic compounds Nitriles Hydrocarbon derivatives Organic oxides Organofluorides Amines Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - Pyridinecarboxamide - Pyridine carboxylic acid or derivatives - 2-heteroaryl carboxamide - 3-pyridinecarbonitrile - Methylpyridine - Fluorobenzene - Halobenzene - Para-oxazine - Aryl fluoride - Aryl halide - Imidolactam - Pyridine - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Amidine - Carboxylic acid amidine - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Carbonitrile - Nitrile - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Hydrocarbon derivative - Organic oxygen compound - Cyanide - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Alkyl fluoride - Organic oxide - Alkyl halide - Organic nitrogen compound - Amine - Aromatic heteromonocyclic 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 (4 Activities)

Discover Target: BACE1

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

BACE2 Tchem Beta-secretase 2 (2 Activities)

Discover Target: BACE2

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

APP Tclin Amyloid-beta A4 protein (8510 Activities)

Discover Target: APP

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

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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 449.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 449.147 Da
• Monoisotopic Mass: 449.147 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 812.000
• 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

자주 묻는 질문

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 N612174. InChIKey BQFHTVUWPJXLOW-VQTJNVASSA-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.