EcoDrugPlus


Synonyms	ML-355 ML355 Vlx-1005
Status
Molecule Category	Free-form
UNII	JKU4XCC48Y

Synonyms

ML-355

ML355

Vlx-1005

Status

Molecule Category

Free-form

UNII

JKU4XCC48Y


InChI Key	OWHBVKBNNRYMIN-UHFFFAOYSA-N
Smiles	COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O
InChI	InChI=1S/C21H19N3O4S2/c1-28-18-7-4-5-14(20(18)25)13-22-15-9-11-16(12-10-15)30(26,27)24-21-23-17-6-2-3-8-19(17)29-21/h2-12,22,25H,13H2,1H3,(H,23,24)

InChI Key

OWHBVKBNNRYMIN-UHFFFAOYSA-N

Smiles

COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O

InChI

InChI=1S/C21H19N3O4S2/c1-28-18-7-4-5-14(20(18)25)13-22-15-9-11-16(12-10-15)30(26,27)24-21-23-17-6-2-3-8-19(17)29-21/h2-12,22,25H,13H2,1H3,(H,23,24)

Property Name	Value
Molecular Formula	C21H19N3O4S2
Molecular Weight	441.53
AlogP	4.42
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	100.55
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C21H19N3O4S2

Molecular Weight

441.53

AlogP

4.42

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

100.55

Molecular species

NEUTRAL

Aromatic Rings

4.0

Heavy Atoms

30.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme	-	340-360	-	350-720	80

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme

340-360

350-720

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	280-890	-	350-720	19-80

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

280-890

350-720

19-80

Resources	Reference
ChEMBL	CHEMBL3113165
FDA SRS	JKU4XCC48Y
Guide to Pharmacology	8752
SureChEMBL	SCHEMBL16646023
ZINC	ZINC000103266485

Resources

Reference

ChEMBL

CHEMBL3113165

FDA SRS

JKU4XCC48Y

Guide to Pharmacology

8752

SureChEMBL

SCHEMBL16646023

ZINC

ZINC000103266485

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

VLX-1005

Structure

Physicochemical Descriptors

Pharmacology

Cross References