(3R,5R)-3-butyl-3-ethyl-7,8-dimethoxy-5-phenyl-4,5-dihydro-2H-benzo[f][1,4]thiazepine 1,1-dioxide - Moligand™ , Inhibitor of Sodium/bile acid and sulphated solute cotransporter 2, CAS No.B607105, Inhibitor of Sodium/bile acid and sulphated solute cotransporter 2

CAS: B607105 Cat. No.: B607105 PubChem CID: 9823277

GRADE & PURITY Moligand™

Synonyms

8GYW8T88JI | PD050653 | 264W94 | Q27071876 | AKOS040732274 | UNII-8GYW8T88JI | (3R,5R)-3-butyl-3-ethyl-7,8-dimethoxy-5-phenyl-4,5-dihydro-2H-benzo[f][1,4]thiazepine 1,1-dioxide | Rel-(3R,5R)-3-butyl-3-ethyl-7,8-dimethoxy-5-phenyl-2,3,4,5-tetrahydrobenzo[f

Storage

Room temperature

Specifications

Synonyms

8GYW8T88JI | PD050653 | 264W94 | Q27071876 | AKOS040732274 | UNII-8GYW8T88JI | (3R, 5R)-3-butyl-3-ethyl-7, 8-dimethoxy-5-phenyl-4, 5-dihydro-2H-benzo[f][1, 4]thiazepine 1, 1-dioxide | Rel-(3R, 5R)-3-butyl-3-ethyl-7, 8-dimethoxy-5-phenyl-2, 3, 4, 5-tetrahydrobenzo[f

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: CCCC[C@@]1(CC)N[C@H](c2ccccc2)c2c(S(=O)(=O)C1)cc(c(c2)OC)OC
• IUPAC Name: (3R,5R)-3-butyl-3-ethyl-7,8-dimethoxy-5-phenyl-4,5-dihydro-2H-benzo[f][1,4]thiazepine 1,1-dioxide
• InChIKey: CKFWDLFFXXVSBJ-DHIUTWEWSA-N
• INCHI: 1S/C23H31NO4S/c1-5-7-13-23(6-2)16-29(25,26)21-15-20(28-4)19(27-3)14-18(21)22(24-23)17-11-9-8-10-12-17/h8-12,14-15,22,24H,5-7,13,16H2,1-4H3/t22-,23-/m1/s1
• Isomeric SMILES: CCCC[C@@]1(CS(=O)(=O)C2=CC(=C(C=C2[C@H](N1)C3=CC=CC=C3)OC)OC)CC
• PubChem CID: 9823277

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazepines
• Alternative Parents: Anisoles Aralkylamines Alkyl aryl ethers Benzene and substituted derivatives Sulfones Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzothiazepine - Anisole - Phenol ether - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Sulfone - Secondary amine - Ether - Secondary aliphatic amine - Azacycle - Amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiazepines. These are organic compounds containing a benzene fused to a thiazepine ring (a seven-membered ring with a nitrogen atom and a sulfur atom replacing two carbon atoms).
• 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 (3 Activities)

Discover Target: SLC10A2

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

SLC10A2 Tclin Ileal bile acid transporter (415 Activities)

Discover Target: SLC10A2

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

Associated Targets(non-human)

Mus musculus (284745 Activities)

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

Rattus norvegicus (775804 Activities)

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MDCK (10148 Activities)

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Intestine (514 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 417.600 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 417.197 Da
• Monoisotopic Mass: 417.197 Da
• Topological Polar Surface Area: 73.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 613.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1