example 41 [WO2012028563] - Moligand™ , Inhibitor of beta-secretase 2, CAS No.E610251, Inhibitor of beta-secretase 2

CAS: E610251 Cat. No.: E610251 PubChem CID: 56846820

GRADE & PURITY Moligand™

Storage

Room temperature

Specifications

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of beta-secretase 2

Names and Identifiers

• Canonical Smiles: Cc1csc(n1)[C@H]1CCCN1C(=O)c1cc(cc(c1)N(S(=O)(=O)C)C)C(=O)N[C@H]([C@@H](CNCc1cccc(c1)OC(F)(F)F)O)Cc1ccccc1
• IUPAC Name: N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• InChIKey: GUOONOJYWQOJJP-DCMFLLSESA-N
• INCHI: 1S/C36H40F3N5O6S2/c1-23-22-51-34(41-23)31-13-8-14-44(31)35(47)27-17-26(18-28(19-27)43(2)52(3,48)49)33(46)42-30(16-24-9-5-4-6-10-24)32(45)21-40-20-25-11-7-12-29(15-25)50-36(37,38)39/h4-7,9-12,15,17-19,22,30-32,40,45H,8,13-14,16,20-21H2,1-3H3,(H,42,46)/t30-,31+,32+/m0/s1
• Isomeric SMILES: CC1=CSC(=N1)[C@H]2CCCN2C(=O)C3=CC(=CC(=C3)C(=O)N[C@@H](CC4=CC=CC=C4)[C@@H](CNCC5=CC(=CC=C5)OC(F)(F)F)O)N(C)S(=O)(=O)C
• PubChem CID: 56846820

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylbutylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylbutylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbutylamines
• Alternative Parents: Amphetamines and derivatives Sulfanilides Benzamides Benzoyl derivatives Benzylamines N-acylpyrrolidines Phenol ethers Phenoxy compounds Phenylmethylamines Aralkylamines 2,4-disubstituted thiazoles Organosulfonamides Organic sulfonamides Aminosulfonyl compounds Tertiary carboxylic acid amides Heteroaromatic compounds Tertiary amines Secondary carboxylic acid amides Secondary alcohols Trihalomethanes Amino acids and derivatives 1,2-aminoalcohols Azacyclic compounds Dialkylamines Organic oxides Alkyl fluorides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylbutylamine - Amphetamine or derivatives - Sulfanilide - Benzamide - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Benzylamine - N-acylpyrrolidine - Phenol ether - Phenylmethylamine - Aralkylamine - 2,4-disubstituted 1,3-thiazole - Organosulfonic acid amide - Organic sulfonic acid amide - Aminosulfonyl compound - Thiazole - Tertiary carboxylic acid amide - Heteroaromatic compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azole - Pyrrolidine - Tertiary amine - Trihalomethane - Amino acid or derivatives - Secondary carboxylic acid amide - 1,2-aminoalcohol - Carboxamide group - Secondary alcohol - Azacycle - Secondary amine - Organoheterocyclic compound - Secondary aliphatic amine - Carboxylic acid derivative - Halomethane - Alkyl fluoride - Alcohol - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organofluoride - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Alkyl halide - Organic oxide - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbutylamines. These are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.
• 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

Associated Targets(Human)

BACE2 Tchem Beta-secretase 2 (1 Activities)

Discover Target: BACE2

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

Frequently Asked Questions

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 E610251. InChIKey GUOONOJYWQOJJP-DCMFLLSESA-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.