ICI 118551 - Moligand™ , Antagonist of β 2-adrenoceptor;Antagonist of β 3-adrenoceptor, CAS No.72795-26-7, Antagonist of β 2-adrenoceptor;Antagonist of β 3-adrenoceptor

CAS: 72795-26-7 Cat. No.: I610921 EC Number: 998-334-3 PubChem CID: 5311179

GRADE & PURITY Moligand™

Synonyms

ICI-118,551;ICI-118551

Storage

Room temperature

Specifications

Synonyms

ICI-118, 551;ICI-118551

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of β 2-adrenoceptor;Antagonist of β 3-adrenoceptor

Names and Identifiers

• Canonical Smiles: Cc1c2CCCc2c(cc1)OC[C@H]([C@H](C)NC(C)C)O
• IUPAC Name: (2S,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol
• InChIKey: VFIDUCMKNJIJTO-XJKSGUPXSA-N
• INCHI: 1S/C17H27NO2/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17/h8-9,11,13,16,18-19H,5-7,10H2,1-4H3/t13-,16+/m0/s1
• Isomeric SMILES: CC1=C2CCCC2=C(C=C1)OC[C@H]([C@H](C)NC(C)C)O
• PubChem CID: 5311179

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Indanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Indanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanes
• Alternative Parents: Phenol ethers Alkyl aryl ethers Secondary alcohols 1,2-aminoalcohols Dialkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Indane - Phenol ether - Alkyl aryl ether - 1,2-aminoalcohol - Secondary alcohol - Secondary aliphatic amine - Secondary amine - Ether - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Amine - Organic oxygen compound - Alcohol - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indanes. These are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.
• 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)

ADRB2 Tclin Beta-2 adrenergic receptor (1 Activities)

Discover Target: ADRB2

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

ADRB3 Tclin Beta-3 adrenergic receptor (0 Activities)

Discover Target: ADRB3

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

ADRA2A Tclin Alpha-2A adrenergic receptor (0 Activities)

Discover Target: ADRA2A

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

ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

Discover Target: ADRB2

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action