EcoDrugPlus


Synonyms	Batabulin T-138067 T-67 T138067 T67 TL 057 TL-057
Status
Molecule Category	Free-form
UNII	T4NP8G3K6Q
EPA CompTox	DTXSID70173230


InChI Key	ROZCIVXTLACYNY-UHFFFAOYSA-N
Smiles	COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F
InChI	InChI=1S/C13H7F6NO3S/c1-23-7-3-2-5(4-6(7)14)20-24(21,22)13-11(18)9(16)8(15)10(17)12(13)19/h2-4,20H,1H3

Property Name	Value
Molecular Formula	C13H7F6NO3S
Molecular Weight	371.26
AlogP	3.33
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	55.4
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	24.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	130-170	46-200	-	-	-

Resources	Reference
ChEMBL	CHEMBL79280
DrugBank	DB16103
FDA SRS	T4NP8G3K6Q
PDB	T13
PubChem	216324
SureChEMBL	SCHEMBL18845

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

BATABULIN

Structure

Physicochemical Descriptors

Pharmacology

Related Entries

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