4-[3-[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]-1H-indol-5-yl]-2-methylbut-3-yn-2-ol - Moligand™ , Inhibitor of mitogen-activated protein kinase kinase kinase 14, CAS No.A609105, Inhibitor of mitogen-activated protein kinase kinase kinase 14

CAS: A609105 Cat. No.: A609105 PubChem CID: 58221375

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 mitogen-activated protein kinase kinase kinase 14

Names and Identifiers

• Canonical Smiles: COCCOc1cnc(nc1c1c[nH]c2c1cc(C#CC(O)(C)C)cc2)N
• IUPAC Name: 4-[3-[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]-1H-indol-5-yl]-2-methylbut-3-yn-2-ol
• InChIKey: ZZIZLABGKZWVAW-UHFFFAOYSA-N
• INCHI: 1S/C20H22N4O3/c1-20(2,25)7-6-13-4-5-16-14(10-13)15(11-22-16)18-17(27-9-8-26-3)12-23-19(21)24-18/h4-5,10-12,22,25H,8-9H2,1-3H3,(H2,21,23,24)
• Isomeric SMILES: CC(C)(C#CC1=CC2=C(C=C1)NC=C2C3=NC(=NC=C3OCCOC)N)O
• PubChem CID: 58221375

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Aminopyrimidines and derivatives Alkyl aryl ethers Ynones Substituted pyrroles Benzenoids Tertiary alcohols Heteroaromatic compounds Dialkyl ethers Azacyclic compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Alkyl aryl ether - Aminopyrimidine - Pyrimidine - Substituted pyrrole - Ynone - Benzenoid - Tertiary alcohol - Pyrrole - Heteroaromatic compound - Ether - Dialkyl ether - Azacycle - Organic nitrogen compound - Alcohol - Primary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• 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)

MAP3K14 Tchem Mitogen-activated protein kinase kinase kinase 14 (2 Activities)

Discover Target: MAP3K14

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

CHUK Tchem Inhibitor of nuclear factor kappa B kinase alpha subunit (3170 Activities)

Discover Target: CHUK

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

IKBKB Tchem Inhibitor of nuclear factor kappa B kinase beta subunit (5554 Activities)

Discover Target: IKBKB

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

IKBKE Tchem Inhibitor of nuclear factor kappa B kinase epsilon subunit (3311 Activities)

Discover Target: IKBKE

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

SK-BR-3 (5175 Activities)

Explore this target

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

MDA-MB-231 (73002 Activities)

Explore this target

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

MAP3K14 Tchem Mitogen-activated protein kinase kinase kinase 14 (1412 Activities)

Discover Target: MAP3K14

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

Mechanisms of Action