EcoDrugPlus


Synonyms	AS-1404 ASA-404 ASA404 DMXAA NSC-640488 Vadimezan
Status
Molecule Category	Free-form
UNII	0829J8133H
EPA CompTox	DTXSID2040949

Synonyms

AS-1404

ASA-404

ASA404

DMXAA

NSC-640488

Vadimezan

Status

Molecule Category

Free-form

UNII

0829J8133H

EPA CompTox

DTXSID2040949


InChI Key	XGOYIMQSIKSOBS-UHFFFAOYSA-N
Smiles	Cc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1C
InChI	InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19)

InChI Key

XGOYIMQSIKSOBS-UHFFFAOYSA-N

Smiles

Cc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1C

InChI

InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19)

Property Name	Value
Molecular Formula	C17H14O4
Molecular Weight	282.3
AlogP	3.19
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	67.51
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C17H14O4

Molecular Weight

282.3

AlogP

3.19

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

67.51

Molecular species

ACID

Aromatic Rings

3.0

Heavy Atoms

21.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Unclassified protein	-	-	130-130	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Unclassified protein

130-130

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Mus musculus	-	-	130-130	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Mus musculus

130-130

Resources	Reference
ChEBI	75934
ChEMBL	CHEMBL71263
DrugBank	DB06235
FDA SRS	0829J8133H
PDB	1YE
SureChEMBL	SCHEMBL111183
ZINC	ZINC000003777432

Resources

Reference

ChEBI

ChEMBL

DrugBank

FDA SRS

PDB

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

VADIMEZAN

Structure

Physicochemical Descriptors

Pharmacology

Cross References