Tofogliflozin - Moligand™, ≥97% , Inhibitor of Sodium/glucose cotransporter 1;Inhibitor of Sodium/glucose cotransporter 2, CAS No.903565-83-3, Inhibitor of Sodium/glucose cotransporter 1;Inhibitor of Sodium/glucose cotransporter 2

CAS: 903565-83-3 Cat. No.: T178116 Molecular Weight: 386.444 EC Number: 619-989-0 PubChem CID: 46908929

GRADE & PURITY Moligand™, ≥97%

Synonyms

DTXSID90238097 | R-7201 | GTPL9395 | RO4998452 | RO-4998452 | AC-31468 | C6H18N3OP | NCGC00485920-01 | CSG 452 | deberza | compound 16d [PMID: 22889351] | NCGC00257160-01 | Tofogliflozin [INN] | A836961 | BDBM50396779 | Tofogliflozin anhydrous | UNII-5542

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID90238097 | R-7201 | GTPL9395 | RO4998452 | RO-4998452 | AC-31468 | C6H18N3OP | NCGC00485920-01 | CSG 452 | deberza | compound 16d [PMID: 22889351] | NCGC00257160-01 | Tofogliflozin [INN] | A836961 | BDBM50396779 | Tofogliflozin anhydrous | UNII-5542

Specifications & Purity

Moligand™, ≥97%

Storage

Room temperature

Shipped In

Normal

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of Sodium/glucose cotransporter 1;Inhibitor of Sodium/glucose cotransporter 2

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCC1=CC=C(C=C1)CC2=CC3=C(COC34C(C(C(C(O4)CO)O)O)O)C=C2
• IUPAC Name: (3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
• InChIKey: VWVKUNOPTJGDOB-BDHVOXNPSA-N
• INCHI: 1S/C22H26O6/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22/h3-8,10,18-21,23-26H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22+/m1/s1
• Isomeric SMILES: CCC1=CC=C(C=C1)CC2=CC3=C(CO[C@@]34[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C2
• PubChem CID: 46908929
• Molecular Weight: 386.444

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isocoumarans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isocoumarans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isocoumarans
• Alternative Parents: Isobenzofurans Ketals Oxanes Monosaccharides Benzene and substituted derivatives Secondary alcohols Polyols Oxacyclic compounds Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isocoumaran - Isobenzofuran - Ketal - Monocyclic benzene moiety - Benzenoid - Monosaccharide - Oxane - Secondary alcohol - Acetal - Oxacycle - Polyol - Organic oxygen compound - Organooxygen compound - Primary alcohol - Hydrocarbon derivative - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isocoumarans. These are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 1,3-dihydrofuran 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)

SLC5A2 Tclin Sodium/glucose cotransporter 2 (4 Activities)

Discover Target: SLC5A2

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

SLC5A1 Tclin Sodium/glucose cotransporter 1 (1 Activities)

Discover Target: SLC5A1

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

Homo sapiens (32628 Activities)

Explore this target

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

Slc5a1 Sodium/glucose cotransporter 1 (11 Activities)

Discover Target: Slc5a1

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

Slc5a2 Sodium/glucose cotransporter 2 (17 Activities)

Discover Target: Slc5a2

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

Mus musculus (284745 Activities)

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

Cynomolgus monkey (4946 Activities)

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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

Chemical and Physical Properties

• Molecular Weight: 386.400 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 386.173 Da
• Monoisotopic Mass: 386.173 Da
• Topological Polar Surface Area: 99.400 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 521.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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