EcoDrugPlus


Synonyms	BC-2059 Tegavivint
Status
Molecule Category	Free-form
UNII	18AP231HUP

Synonyms

BC-2059

Tegavivint

Status

Molecule Category

Free-form

UNII

18AP231HUP


InChI Key	GAPRVZKWPDRAJA-QOPKLXIQSA-N
Smiles	C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3c(c2)C(=NO)c2cc(S(=O)(=O)N4C[C@H](C)C[C@H](C)C4)ccc2C3=NO)C1
InChI	InChI=1S/C28H36N4O6S2/c1-17-9-18(2)14-31(13-17)39(35,36)21-5-7-23-25(11-21)28(30-34)26-12-22(6-8-24(26)27(23)29-33)40(37,38)32-15-19(3)10-20(4)16-32/h5-8,11-12,17-20,33-34H,9-10,13-16H2,1-4H3/b29-27-,30-28-/t17-,18+,19-,20+

InChI Key

GAPRVZKWPDRAJA-QOPKLXIQSA-N

Smiles

C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3c(c2)C(=NO)c2cc(S(=O)(=O)N4C[C@H](C)C[C@H](C)C4)ccc2C3=NO)C1

InChI

InChI=1S/C28H36N4O6S2/c1-17-9-18(2)14-31(13-17)39(35,36)21-5-7-23-25(11-21)28(30-34)26-12-22(6-8-24(26)27(23)29-33)40(37,38)32-15-19(3)10-20(4)16-32/h5-8,11-12,17-20,33-34H,9-10,13-16H2,1-4H3/b29-27-,30-28-/t17-,18+,19-,20+

Property Name	Value
Molecular Formula	C28H36N4O6S2
Molecular Weight	588.75
AlogP	3.79
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	139.94
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C28H36N4O6S2

Molecular Weight

588.75

AlogP

3.79

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

139.94

Molecular species

ACID

Aromatic Rings

2.0

Heavy Atoms

40.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	14.18-630	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

14.18-630

Resources	Reference
ChEMBL	CHEMBL3601411
FDA SRS	18AP231HUP
PubChem	46212391

Resources

Reference

ChEMBL

CHEMBL3601411

FDA SRS

18AP231HUP

PubChem

46212391

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

TEGAVIVINT

Structure

Physicochemical Descriptors

Pharmacology

Cross References