(2R,3R,4R)-1-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2,3-dimethylpiperidine-4-carboxylic acid - Moligand™ , Inhibitor of NIMA related kinase 1;Inhibitor of NIMA related kinase 2, CAS No.R609103, Inhibitor of NIMA related kinase 1;Inhibitor of NIMA related kinase 2

CAS: R609103 Cat. No.: R609103 PubChem CID: 49837564

GRADE & PURITY Moligand™

Synonyms

compound 31

Storage

Room temperature

Specifications

Synonyms

compound 31

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of NIMA related kinase 1;Inhibitor of NIMA related kinase 2

Names and Identifiers

• Canonical Smiles: COc1cc(cc(c1OC)OC)c1cnc(c(n1)N1CC[C@H]([C@H]([C@H]1C)C)C(=O)O)N
• IUPAC Name: (2R,3R,4R)-1-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2,3-dimethylpiperidine-4-carboxylic acid
• InChIKey: YPKLAWUGDWZBMV-OUCADQQQSA-N
• INCHI: 1S/C21H28N4O5/c1-11-12(2)25(7-6-14(11)21(26)27)20-19(22)23-10-15(24-20)13-8-16(28-3)18(30-5)17(9-13)29-4/h8-12,14H,6-7H2,1-5H3,(H2,22,23)(H,26,27)/t11-,12+,14+/m0/s1
• Isomeric SMILES: C[C@H]1[C@H](N(CC[C@H]1C(=O)O)C2=NC(=CN=C2N)C3=CC(=C(C(=C3)OC)OC)OC)C
• PubChem CID: 49837564

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Piperidinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Piperidinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinecarboxylic acids
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Dialkylarylamines Alkyl aryl ethers Aminopyrazines Imidolactams Heteroaromatic compounds Amino acids Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Hydrocarbon derivatives Organic oxides Carbonyl compounds Primary amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Piperidinecarboxylic acid - Anisole - Phenol ether - Dialkylarylamine - Methoxybenzene - Phenoxy compound - Alkyl aryl ether - Aminopyrazine - Monocyclic benzene moiety - Imidolactam - Benzenoid - Pyrazine - Heteroaromatic compound - Amino acid - Amino acid or derivatives - Tertiary amine - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Azacycle - Amine - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Primary amine - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidinecarboxylic acids. These are compounds containing a piperidine ring which bears a carboxylic acid group.
• 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)

NEK2 Tchem Serine/threonine-protein kinase Nek2 (1 Activities)

Discover Target: NEK2

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

NEK1 Tchem Serine/threonine-protein kinase Nek1 (1 Activities)

Discover Target: NEK1

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

PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

Discover Target: PLK1

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

CHEK1 Tchem Serine/threonine-protein kinase Chk1 (6846 Activities)

Discover Target: CHEK1

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

NEK2 Tchem Serine/threonine-protein kinase NEK2 (3514 Activities)

Discover Target: NEK2

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

Mechanisms of Action