13-(cyclopropylamino)-5-(4-methoxyphenyl)-8-thia-3,5,10,12-tetraazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,9,11-pentaen-6-one - Moligand™ , Allosteric modulator of mGlu 1 receptor, CAS No.C608632, Allosteric modulator of mGlu 1 receptor

CAS: C608632 Cat. No.: C608632 PubChem CID: 57559562

GRADE & PURITY Moligand™

Synonyms

compound 10i

Storage

Room temperature

Specifications

Synonyms

compound 10i

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: COc1ccc(cc1)n1cnc2c(c1=O)sc1c2c(ncn1)NC1CC1
• IUPAC Name: 13-(cyclopropylamino)-5-(4-methoxyphenyl)-8-thia-3,5,10,12-tetraazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,9,11-pentaen-6-one
• InChIKey: DBUMITZHDMTTNX-UHFFFAOYSA-N
• INCHI: 1S/C18H15N5O2S/c1-25-12-6-4-11(5-7-12)23-9-21-14-13-16(22-10-2-3-10)19-8-20-17(13)26-15(14)18(23)24/h4-10H,2-3H2,1H3,(H,19,20,22)
• Isomeric SMILES: COC1=CC=C(C=C1)N2C=NC3=C(C2=O)SC4=NC=NC(=C34)NC5CC5
• PubChem CID: 57559562

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: Methoxyanilines Phenoxy compounds Methoxybenzenes Anisoles Secondary alkylarylamines Pyrimidones Aminopyrimidines and derivatives Alkyl aryl ethers Imidolactams Thiophenes Heteroaromatic compounds Lactams Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyrimidine - Methoxyaniline - Anisole - Methoxybenzene - Phenol ether - Phenoxy compound - Aminopyrimidine - Pyrimidone - Secondary aliphatic/aromatic amine - Alkyl aryl ether - Monocyclic benzene moiety - Imidolactam - Benzenoid - Pyrimidine - Heteroaromatic compound - Thiophene - Lactam - Ether - Azacycle - Secondary amine - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - 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 (2 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

GRM5 Tchem Metabotropic glutamate receptor 5 (5733 Activities)

Discover Target: GRM5

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

Mechanisms of Action