A-850002 - Moligand™ , Allosteric modulator of mGlu 1 receptor, CAS No.869802-73-3, Allosteric modulator of mGlu 1 receptor

CAS: 869802-73-3 Cat. No.: A607308 PubChem CID: 11515548

GRADE & PURITY Moligand™

Synonyms

A 850002;A850002;compound 28b

Storage

Room temperature

Specifications

Synonyms

A 850002;A850002;compound 28b

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ALLOSTERIC MODULATOR

Mechanism of action

Allosteric modulator of mGlu 1 receptor

Names and Identifiers

• Canonical Smiles: Cc1ccc(cc1)n1cnc2c(c1=O)sc1c2c(cnc1)N(C)C
• IUPAC Name: 13-(dimethylamino)-5-(4-methylphenyl)-8-thia-3,5,11-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,9,11-pentaen-6-one
• InChIKey: LPWKFUVWWQYLOD-UHFFFAOYSA-N
• INCHI: 1S/C18H16N4OS/c1-11-4-6-12(7-5-11)22-10-20-16-15-13(21(2)3)8-19-9-14(15)24-17(16)18(22)23/h4-10H,1-3H3
• Isomeric SMILES: CC1=CC=C(C=C1)N2C=NC3=C(C2=O)SC4=C3C(=CN=C4)N(C)C
• PubChem CID: 11515548

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thienopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyrimidines
• Alternative Parents: Thienopyridines Dialkylarylamines Toluenes Pyrimidones Aminopyridines and derivatives Thiophenes Heteroaromatic compounds Lactams Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyrimidine - Thienopyridine - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Aminopyridine - Toluene - Pyrimidone - Monocyclic benzene moiety - Pyridine - Pyrimidine - Benzenoid - Heteroaromatic compound - Thiophene - Lactam - Tertiary amine - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring 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)

GRM1 Tchem Metabotropic glutamate receptor 1 (3 Activities)

Discover Target: GRM1

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

GRM1 Tchem Metabotropic glutamate receptor 1 (2309 Activities)

Discover Target: GRM1

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

Mechanisms of Action