2-[2-[[5-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine - Moligand™ , Antagonist of PKR 1;Antagonist of PKR 2, CAS No.E614529, Antagonist of PKR 1;Antagonist of PKR 2

CAS: E614529 Cat. No.: E614529 PubChem CID: 11951384

GRADE & PURITY Moligand™

Synonyms

triazine compound PC1

Storage

Room temperature

Specifications

Synonyms

triazine compound PC1

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of PKR 1;Antagonist of PKR 2

Names and Identifiers

• Canonical Smiles: CCc1ccc(cc1)Cn1c(=O)nc(n(c1=O)Cc1ccc(cc1)OC)NCCN=C(N)N
• IUPAC Name: 2-[2-[[5-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
• InChIKey: FIIIITZGLKCLHY-UHFFFAOYSA-N
• INCHI: 1S/C23H29N7O3/c1-3-16-4-6-17(7-5-16)15-30-22(31)28-21(27-13-12-26-20(24)25)29(23(30)32)14-18-8-10-19(33-2)11-9-18/h4-11H,3,12-15H2,1-2H3,(H4,24,25,26)(H,27,28,31)
• Isomeric SMILES: CCC1=CC=C(C=C1)CN2C(=O)N=C(N(C2=O)CC3=CC=C(C=C3)OC)NCCN=C(N)N
• PubChem CID: 11951384

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Triazinones N-aliphatic s-triazines Alkyl aryl ethers 1,3,5-triazines Heteroaromatic compounds Ureas Guanidines Propargyl-type 1,3-dipolar organic compounds Carboximidamides Azacyclic compounds Organic oxides Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Amino-1,3,5-triazine - Aminotriazine - Triazinone - N-aliphatic s-triazine - Monocyclic benzene moiety - 1,3,5-triazine - Triazine - Heteroaromatic compound - Guanidine - Urea - Azacycle - Ether - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Amine - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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)

PROKR2 Tchem Prokineticin receptor 2 (1 Activities)

Discover Target: PROKR2

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

PROKR1 Tchem Prokineticin receptor 1 (2 Activities)

Discover Target: PROKR1

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

PROKR2 Tchem Prokineticin receptor 2 (9 Activities)

Discover Target: PROKR2

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

Associated Targets(non-human)

Mus musculus (284745 Activities)

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

Mechanisms of Action