IKK-beta inhibitor R-28 - Moligand™ , Inhibitor of inhibitor of nuclear factor kappa B kinase subunit beta, CAS No.I610972, Inhibitor of inhibitor of nuclear factor kappa B kinase subunit beta

CAS: I610972 Cat. No.: I610972 PubChem CID: 59332591

GRADE & PURITY Moligand™

Synonyms

(R)-28 | example 225 [US8372875B2]

Storage

Room temperature

Specifications

Synonyms

(R)-28 | example 225 [US8372875B2]

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of inhibitor of nuclear factor kappa B kinase subunit beta

Names and Identifiers

• Canonical Smiles: Fc1ccc(cc1)c1cc(C(=O)N)c2c(c1)c(c[nH]2)[C@@H]1CCS(=O)(=O)C(C1)(C)C
• IUPAC Name: 3-[(4R)-2,2-dimethyl-1,1-dioxothian-4-yl]-5-(4-fluorophenyl)-1H-indole-7-carboxamide
• InChIKey: YGYGASJNJTYNOL-CQSZACIVSA-N
• INCHI: 1S/C22H23FN2O3S/c1-22(2)11-14(7-8-29(22,27)28)19-12-25-20-17(19)9-15(10-18(20)21(24)26)13-3-5-16(23)6-4-13/h3-6,9-10,12,14,25H,7-8,11H2,1-2H3,(H2,24,26)/t14-/m1/s1
• Isomeric SMILES: CC1(C[C@@H](CCS1(=O)=O)C2=CNC3=C2C=C(C=C3C(=O)N)C4=CC=C(C=C4)F)C
• PubChem CID: 59332591

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxamides and derivatives
• Alternative Parents: 3-alkylindoles Fluorobenzenes Thianes Substituted pyrroles Aryl fluorides Vinylogous amides Sulfones Heteroaromatic compounds Primary carboxylic acid amides Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxamide derivative - 3-alkylindole - Indole - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Thiane - Substituted pyrrole - Heteroaromatic compound - Vinylogous amide - Pyrrole - Sulfone - Carboxamide group - Primary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached to an indole.
• 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)

IKBKB Tchem Inhibitor of nuclear factor kappa-B kinase subunit beta (2 Activities)

Discover Target: IKBKB

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

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

Associated Targets(non-human)

Canis familiaris (36305 Activities)

Explore this target

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

Mechanisms of Action