EcoDrugPlus


Synonyms	Retagliptin SP-2086 SP2086 Sp2086
Status
Molecule Category	Free-form
UNII	328C4R3P9L

Synonyms

Retagliptin

SP-2086

SP2086

Sp2086

Status

Molecule Category

Free-form

UNII

328C4R3P9L


InChI Key	WIIAMRXFUJLYEF-SNVBAGLBSA-N
Smiles	COC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)CC2
InChI	InChI=1S/C19H18F6N4O3/c1-32-17(31)16-14-8-28(2-3-29(14)18(27-16)19(23,24)25)15(30)6-10(26)4-9-5-12(21)13(22)7-11(9)20/h5,7,10H,2-4,6,8,26H2,1H3/t10-/m1/s1

InChI Key

WIIAMRXFUJLYEF-SNVBAGLBSA-N

Smiles

COC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)CC2

InChI

InChI=1S/C19H18F6N4O3/c1-32-17(31)16-14-8-28(2-3-29(14)18(27-16)19(23,24)25)15(30)6-10(26)4-9-5-12(21)13(22)7-11(9)20/h5,7,10H,2-4,6,8,26H2,1H3/t10-/m1/s1

Property Name	Value
Molecular Formula	C19H18F6N4O3
Molecular Weight	464.37
AlogP	2.41
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	90.45
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C19H18F6N4O3

Molecular Weight

464.37

AlogP

2.41

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

90.45

Molecular species

BASE

Aromatic Rings

2.0

Heavy Atoms

32.0

Resources	Reference
ChEMBL	CHEMBL4297435
DrugBank	DB14898
FDA SRS	328C4R3P9L
PubChem	44193830
SureChEMBL	SCHEMBL193599

Resources

Reference

ChEMBL

DrugBank

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

RETAGLIPTIN

Structure

Physicochemical Descriptors

Cross References