EcoDrugPlus


Synonyms	ALX-101 Rovazolac
Status
Molecule Category	Free-form
UNII	W51K389XIL

Synonyms

ALX-101

Rovazolac

Status

Molecule Category

Free-form

UNII

W51K389XIL


InChI Key	ZUMNJDGBYXHASJ-UHFFFAOYSA-N
Smiles	CCOC(=O)Cn1nc(C(F)(F)F)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1
InChI	InChI=1S/C21H19F3N2O4S/c1-3-30-20(27)13-26-18(12-19(25-26)21(22,23)24)15-9-7-14(8-10-15)16-5-4-6-17(11-16)31(2,28)29/h4-12H,3,13H2,1-2H3

InChI Key

ZUMNJDGBYXHASJ-UHFFFAOYSA-N

Smiles

CCOC(=O)Cn1nc(C(F)(F)F)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1

InChI

InChI=1S/C21H19F3N2O4S/c1-3-30-20(27)13-26-18(12-19(25-26)21(22,23)24)15-9-7-14(8-10-15)16-5-4-6-17(11-16)31(2,28)29/h4-12H,3,13H2,1-2H3

Property Name	Value
Molecular Formula	C21H19F3N2O4S
Molecular Weight	452.45
AlogP	4.2
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	78.26
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C21H19F3N2O4S

Molecular Weight

452.45

AlogP

4.2

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

78.26

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

31.0

Resources	Reference
ChEMBL	CHEMBL4297218
DrugBank	DB16320
FDA SRS	W51K389XIL
Guide to Pharmacology	9625
PubChem	89792952
SureChEMBL	SCHEMBL15242823

Resources

Reference

ChEMBL

CHEMBL4297218

DrugBank

DB16320

FDA SRS

W51K389XIL

Guide to Pharmacology

9625

PubChem

89792952

SureChEMBL

SCHEMBL15242823

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

ROVAZOLAC

Structure

Physicochemical Descriptors

Cross References