(6S)-2-amino-3,6-dimethyl-6-[4-(5-prop-1-ynylpyridin-3-yl)thiophen-2-yl]-5H-pyrimidin-4-one - Moligand™ , Inhibitor of beta-secretase 1, CAS No.1613380-81-6, Inhibitor of beta-secretase 1

CAS: 1613380-81-6 Cat. No.: S608710 PubChem CID: 23627211

GRADE & PURITY Moligand™

Synonyms

4(3H)-Pyrimidinone, 2-amino-5,6-dihydro-3,6-dimethyl-6-[4-[5-(1-propyn-1-yl)-3-pyridinyl]-2-thienyl]-, (6S)- | MK8931 | (6S)-2-amino-3,6-dimethyl-6-[4-(5-prop-1-ynylpyridin-3-yl)thiophen-2-yl]-5H-pyrimidin-4-one | Q27086924 | MK 8931 | EX-A2633 | BCP23904

Storage

Room temperature

Specifications

Synonyms

4(3H)-Pyrimidinone, 2-amino-5, 6-dihydro-3, 6-dimethyl-6-[4-[5-(1-propyn-1-yl)-3-pyridinyl]-2-thienyl]-, (6S)- | MK8931 | (6S)-2-amino-3, 6-dimethyl-6-[4-(5-prop-1-ynylpyridin-3-yl)thiophen-2-yl]-5H-pyrimidin-4-one | Q27086924 | MK 8931 | EX-A2633 | BCP23904

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)c1csc(c1)[C@]1(C)CC(=O)N(C(=N1)N)C
• IUPAC Name: (6S)-2-amino-3,6-dimethyl-6-[4-(5-prop-1-ynylpyridin-3-yl)thiophen-2-yl]-5H-pyrimidin-4-one
• InChIKey: IKFZEHQGULJMKI-SFHVURJKSA-N
• INCHI: 1S/C18H18N4OS/c1-4-5-12-6-13(10-20-9-12)14-7-15(24-11-14)18(2)8-16(23)22(3)17(19)21-18/h6-7,9-11H,8H2,1-3H3,(H2,19,21)/t18-/m0/s1
• Isomeric SMILES: CC#CC1=CC(=CN=C1)C2=CSC(=C2)[C@@]3(CC(=O)N(C(=N3)N)C)C
• PubChem CID: 23627211

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydropyrimidines
• Alternative Parents: Pyridines and derivatives Thiophenes Heteroaromatic compounds Guanidines Propargyl-type 1,3-dipolar organic compounds Carboxylic acids and derivatives Carboximidamides Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hydropyrimidine - 1,4,5,6-tetrahydropyrimidine - Pyridine - Thiophene - Heteroaromatic compound - Guanidine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Carboxylic acid derivative - Amine - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydropyrimidines. These are compounds containing a hydrogenated pyrimidine ring (i.e. containing less than the maximum number of double bonds.).
• 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)

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