EcoDrugPlus


Synonyms	Luvadaxistat TAK-831 TAK831 Tak-831
Status
Molecule Category	Free-form
UNII	76IC00YRVR

Synonyms

Luvadaxistat

TAK-831

TAK831

Tak-831

Status

Molecule Category

Free-form

UNII

76IC00YRVR


InChI Key	QBQMUMMSYHUDFM-UHFFFAOYSA-N
Smiles	O=c1[nH]nc(CCc2ccc(C(F)(F)F)cc2)cc1O
InChI	InChI=1S/C13H11F3N2O2/c14-13(15,16)9-4-1-8(2-5-9)3-6-10-7-11(19)12(20)18-17-10/h1-2,4-5,7H,3,6H2,(H,17,19)(H,18,20)

InChI Key

QBQMUMMSYHUDFM-UHFFFAOYSA-N

Smiles

O=c1[nH]nc(CCc2ccc(C(F)(F)F)cc2)cc1O

InChI

InChI=1S/C13H11F3N2O2/c14-13(15,16)9-4-1-8(2-5-9)3-6-10-7-11(19)12(20)18-17-10/h1-2,4-5,7H,3,6H2,(H,17,19)(H,18,20)

Property Name	Value
Molecular Formula	C13H11F3N2O2
Molecular Weight	284.24
AlogP	2.28
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	65.98
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C13H11F3N2O2

Molecular Weight

284.24

AlogP

2.28

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

65.98

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

20.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Oxidoreductase	-	5-27	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Oxidoreductase

5-27

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	12-27	-	-	-
Mus musculus	-	5.9	-	-	-
Rattus norvegicus	-	5	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

12-27

Mus musculus

5.9

Rattus norvegicus

Resources	Reference
ChEMBL	CHEMBL2338801
DrugBank	DB16067
FDA SRS	76IC00YRVR
PubChem	71270546
SureChEMBL	SCHEMBL14719667
ZINC	ZINC000095592350

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...

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Last update: Monday, 3 November 2025

LUVADAXISTAT

Structure

Physicochemical Descriptors

Pharmacology

Cross References