EcoDrugPlus


Synonyms	SB-220453 Tonabersat
Status
Molecule Category	Free-form
UNII	2XD9773ZMN
EPA CompTox	DTXSID40169923

Synonyms

SB-220453

Tonabersat

Status

Molecule Category

Free-form

UNII

2XD9773ZMN

EPA CompTox

DTXSID40169923


InChI Key	XLIIRNOPGJTBJD-ROUUACIJSA-N
Smiles	CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)c(Cl)c1)[C@H](O)C(C)(C)O2
InChI	InChI=1S/C20H19ClFNO4/c1-10(24)11-5-7-16-13(8-11)17(18(25)20(2,3)27-16)23-19(26)12-4-6-15(22)14(21)9-12/h4-9,17-18,25H,1-3H3,(H,23,26)/t17-,18-/m0/s1

InChI Key

XLIIRNOPGJTBJD-ROUUACIJSA-N

Smiles

CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)c(Cl)c1)[C@H](O)C(C)(C)O2

InChI

InChI=1S/C20H19ClFNO4/c1-10(24)11-5-7-16-13(8-11)17(18(25)20(2,3)27-16)23-19(26)12-4-6-15(22)14(21)9-12/h4-9,17-18,25H,1-3H3,(H,23,26)/t17-,18-/m0/s1

Property Name	Value
Molecular Formula	C20H19ClFNO4
Molecular Weight	391.83
AlogP	3.68
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	75.63
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C20H19ClFNO4

Molecular Weight

391.83

AlogP

3.68

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

75.63

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

27.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Rattus norvegicus	-	-	-	12.59	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Rattus norvegicus

12.59

Resources	Reference
ChEMBL	CHEMBL318191
DrugBank	DB06578
FDA SRS	2XD9773ZMN
PubChem	6918324
SureChEMBL	SCHEMBL5917016
ZINC	ZINC000003823813

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PubChem

SureChEMBL

ZINC

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

TONABERSAT

Structure

Physicochemical Descriptors

Pharmacology

Cross References