(6S)-2-amino-6-[3-chloro-5-(5-prop-1-ynylpyridin-3-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one - Moligand™ , Inhibitor of beta-secretase 1, CAS No.S608774, Inhibitor of beta-secretase 1

CAS: S608774 Cat. No.: S608774 PubChem CID: 66575082

GRADE & PURITY Moligand™

Synonyms

0V6 | compound 16

Storage

Room temperature

Specifications

Synonyms

0V6 | compound 16

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of beta-secretase 1

Names and Identifiers

• Canonical Smiles: CC#Cc1cncc(c1)c1cc(c(s1)[C@]1(C)CC(=O)N(C(=N1)N)C)Cl
• IUPAC Name: (6S)-2-amino-6-[3-chloro-5-(5-prop-1-ynylpyridin-3-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
• InChIKey: IJYPXSRDUPWKPB-SFHVURJKSA-N
• INCHI: 1S/C18H17ClN4OS/c1-4-5-11-6-12(10-21-9-11)14-7-13(19)16(25-14)18(2)8-15(24)23(3)17(20)22-18/h6-7,9-10H,8H2,1-3H3,(H2,20,22)/t18-/m0/s1
• Isomeric SMILES: CC#CC1=CC(=CN=C1)C2=CC(=C(S2)[C@@]3(CC(=O)N(C(=N3)N)C)C)Cl
• PubChem CID: 66575082

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiophenes
      • Subclass 2,3,5-trisubstituted thiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiophenes
• Subclass: 2,3,5-trisubstituted thiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,3,5-trisubstituted thiophenes
• Alternative Parents: Pyridines and derivatives Hydropyrimidines Aryl chlorides Heteroaromatic compounds Tertiary amines Guanidines Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Carboximidamides Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,3,5-trisubstituted thiophene - Aryl chloride - Aryl halide - Hydropyrimidine - 1,4,5,6-tetrahydropyrimidine - Pyridine - Heteroaromatic compound - Amino acid or derivatives - Guanidine - Tertiary amine - Carboxylic acid derivative - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Carbonyl group - Organochloride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,3,5-trisubstituted thiophenes. These are organic compounds containing a thiophene that is trisubstituted at the C-2, C3- and C5-positions.
• 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 (4 Activities)

Discover Target: BACE1

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

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

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

Caco-2 (12174 Activities)

Explore this target

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

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

Explore this target

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

Mechanisms of Action