EcoDrugPlus


Synonyms	Denagliptin tosilate Denagliptin tosylate GW-823093C GW823093C
Status
Molecule Category	Salt-form
UNII	T47477CUF7
EPA CompTox	DTXSID90230915

Synonyms

Denagliptin tosilate

Denagliptin tosylate

GW-823093C

GW823093C

Status

Molecule Category

Salt-form

UNII

T47477CUF7

EPA CompTox

DTXSID90230915


InChI Key	MSCWUTTUQLYJFT-QMBKNIKNSA-N
Smiles	Cc1ccc(S(=O)(=O)O)cc1.N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)C(c1ccc(F)cc1)c1ccc(F)cc1
InChI	InChI=1S/C20H18F3N3O.C7H8O3S/c21-14-5-1-12(2-6-14)18(13-3-7-15(22)8-4-13)19(25)20(27)26-11-16(23)9-17(26)10-24;1-6-2-4-7(5-3-6)11(8,9)10/h1-8,16-19H,9,11,25H2;2-5H,1H3,(H,8,9,10)/t16-,17-,19-;/m0./s1

InChI Key

MSCWUTTUQLYJFT-QMBKNIKNSA-N

Smiles

Cc1ccc(S(=O)(=O)O)cc1.N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)C(c1ccc(F)cc1)c1ccc(F)cc1

InChI

InChI=1S/C20H18F3N3O.C7H8O3S/c21-14-5-1-12(2-6-14)18(13-3-7-15(22)8-4-13)19(25)20(27)26-11-16(23)9-17(26)10-24;1-6-2-4-7(5-3-6)11(8,9)10/h1-8,16-19H,9,11,25H2;2-5H,1H3,(H,8,9,10)/t16-,17-,19-;/m0./s1

Property Name	Value
Molecular Formula	C27H26F3N3O4S
Molecular Weight	545.58
AlogP	2.89
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	70.12
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C27H26F3N3O4S

Molecular Weight

545.58

AlogP

2.89

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

70.12

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

27.0

Resources	Reference
ChEMBL	CHEMBL2104962
FDA SRS	T47477CUF7
PubChem	11466916
SureChEMBL	SCHEMBL4801510

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

DENAGLIPTIN TOSYLATE

Structure

Physicochemical Descriptors

Cross References