SC-435 - Moligand™ , Inhibitor of Sodium/bile acid and sulphated solute cotransporter 2, CAS No.289037-66-7, Inhibitor of Sodium/bile acid and sulphated solute cotransporter 2

CAS: 289037-66-7 Cat. No.: S613476 PubChem CID: 73755225

GRADE & PURITY Moligand™

Storage

Room temperature

Specifications

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of Sodium/bile acid and sulphated solute cotransporter 2

Names and Identifiers

• Canonical Smiles: CCCCC1(CCCC)CS(=O)(=O)c2c([C@H]([C@H]1O)c1ccc(cc1)OCCCC[N+]13CCN(CC1)CC3)cc(c(c2)OC)OC
• IUPAC Name: (4R,5R)-5-[4-[4-(1-aza-4-azoniabicyclo[2.2.2]octan-4-yl)butoxy]phenyl]-3,3-dibutyl-7,8-dimethoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
• InChIKey: PHAUFFBQHZENJE-VSJLXWSYSA-N
• INCHI: 1S/C36H55N2O6S/c1-5-7-15-36(16-8-6-2)27-45(40,41)33-26-32(43-4)31(42-3)25-30(33)34(35(36)39)28-11-13-29(14-12-28)44-24-10-9-20-38-21-17-37(18-22-38)19-23-38/h11-14,25-26,34-35,39H,5-10,15-24,27H2,1-4H3/q+1/t34-,35-/m1/s1
• Isomeric SMILES: CCCCC1(CS(=O)(=O)C2=CC(=C(C=C2[C@H]([C@H]1O)C3=CC=C(C=C3)OCCCC[N+]45CCN(CC4)CC5)OC)OC)CCCC
• PubChem CID: 73755225

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiepins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiepins
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiepins
• Alternative Parents: Phenoxy compounds Anisoles N-alkylpiperazines Alkyl aryl ethers Tetraalkylammonium salts Sulfones Trialkylamines Secondary alcohols Azacyclic compounds Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzothiepin - Phenoxy compound - Anisole - Phenol ether - Alkyl aryl ether - N-alkylpiperazine - Monocyclic benzene moiety - 1,4-diazinane - Benzenoid - Piperazine - Tetraalkylammonium salt - Quaternary ammonium salt - Sulfone - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Ether - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alcohol - Organic nitrogen compound - Amine - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiepins. These are organic compounds containing a benzene fused to a thiepine ring (a seven-membered ring with six carbon atoms and one sulfur atom).
• 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)

SLC10A2 Tclin Ileal sodium/bile acid cotransporter (1 Activities)

Discover Target: SLC10A2

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