example 2 [WO2013004676] - Moligand™ , Inhibitor of beta-secretase 1;Inhibitor of beta-secretase 2, CAS No.E610244, Inhibitor of beta-secretase 1;Inhibitor of beta-secretase 2

CAS: E610244 Cat. No.: E610244 PubChem CID: 71202307

GRADE & PURITY Moligand™

Synonyms

entry 2

Storage

Room temperature

Specifications

Synonyms

entry 2

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

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

Names and Identifiers

• Canonical Smiles: Clc1ccc(nc1)C(=O)Nc1ccc(c(c1)[C@]12N=C(N)SCC[C@@H]2C1)F
• IUPAC Name: N-[3-[(1S,7S)-5-amino-4-thia-6-azabicyclo[5.1.0]oct-5-en-7-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
• InChIKey: COCAUCFPFHUGAA-MGNBDDOMSA-N
• INCHI: 1S/C18H16ClFN4OS/c19-11-1-4-15(22-9-11)16(25)23-12-2-3-14(20)13(7-12)18-8-10(18)5-6-26-17(21)24-18/h1-4,7,9-10H,5-6,8H2,(H2,21,24)(H,23,25)/t10-,18+/m1/s1
• Isomeric SMILES: C1CSC(=N[C@@]2([C@H]1C2)C3=C(C=CC(=C3)NC(=O)C4=NC=C(C=C4)Cl)F)N
• PubChem CID: 71202307

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Pyridinecarboxamides 2-heteroaryl carboxamides Fluorobenzenes Meta thiazepines Aryl chlorides Aryl fluorides Heteroaromatic compounds Secondary carboxylic acid amides Isothioureas Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboximidamides Organooxygen compounds Amines Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aromatic anilide - Pyridinecarboxamide - Pyridine carboxylic acid or derivatives - 2-heteroaryl carboxamide - Fluorobenzene - Halobenzene - Meta-thiazepine - Aryl fluoride - Aryl halide - Pyridine - Aryl chloride - Heteroaromatic compound - Carboxamide group - Isothiourea - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Carboximidamide - Organic oxygen compound - Hydrocarbon derivative - Amine - Organic oxide - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic 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

Associated Targets(Human)

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)

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

Mechanisms of Action