AZ3971 - Moligand™ , Inhibitor of beta-secretase 1, CAS No.A607841, Inhibitor of beta-secretase 1

CAS: A607841 Cat. No.: A607841 PubChem CID: 49858172

GRADE & PURITY Moligand™

Synonyms

UNII-8CBS58EA3R | (5S)-5-(4-methoxy-3,5-dimethylphenyl)-5-(3-pyrimidin-5-ylphenyl)pyrrolo[3,4-b]pyrazin-7-amine | AZD-3971 [WHO-DD] | AZ 3971 | AZ3971 | AZ-3971 | GTPL7804 | 1260248-03-0 | AZD3971 | AZD-3971 | (5S)-5-(4-Methoxy-3,5-dimethylphenyl)-5-(3-(5

Storage

Room temperature

Specifications

Synonyms

UNII-8CBS58EA3R | (5S)-5-(4-methoxy-3, 5-dimethylphenyl)-5-(3-pyrimidin-5-ylphenyl)pyrrolo[3, 4-b]pyrazin-7-amine | AZD-3971 [WHO-DD] | AZ 3971 | AZ3971 | AZ-3971 | GTPL7804 | 1260248-03-0 | AZD3971 | AZD-3971 | (5S)-5-(4-Methoxy-3, 5-dimethylphenyl)-5-(3-(5

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of beta-secretase 1

Names and Identifiers

• Canonical Smiles: COc1c(C)cc(cc1C)[C@@]1(N=C(c2c1nccn2)N)c1cccc(c1)c1cncnc1
• IUPAC Name: (5S)-5-(4-methoxy-3,5-dimethylphenyl)-5-(3-pyrimidin-5-ylphenyl)pyrrolo[3,4-b]pyrazin-7-amine
• InChIKey: BICGYFRWDDPYEI-VWLOTQADSA-N
• INCHI: 1S/C25H22N6O/c1-15-9-20(10-16(2)22(15)32-3)25(23-21(24(26)31-25)29-7-8-30-23)19-6-4-5-17(11-19)18-12-27-14-28-13-18/h4-14H,1-3H3,(H2,26,31)/t25-/m0/s1
• Isomeric SMILES: CC1=CC(=CC(=C1OC)C)[C@]2(C3=NC=CN=C3C(=N2)N)C4=CC=CC(=C4)C5=CN=CN=C5
• PubChem CID: 49858172

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Phenylpyrimidines m-Xylenes Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Pyrazines Imidolactams Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Carboximidamides Carboxamidines Azacyclic compounds Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylmethane - 5-phenylpyrimidine - Phenoxy compound - Anisole - M-xylene - Xylene - Phenol ether - Methoxybenzene - Alkyl aryl ether - Imidolactam - Pyrazine - Pyrimidine - Heteroaromatic compound - Amidine - Carboxylic acid amidine - Ether - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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 (1 Activities)

Discover Target: BACE1

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