EcoDrugPlus


Synonyms	AGN 201904 Agn 201904 Agn-201904
Status
Molecule Category	Free-form
UNII	G0835O03ZM

Synonyms

AGN 201904

Agn 201904

Agn-201904

Status

Molecule Category

Free-form

UNII

G0835O03ZM


InChI Key	PPCGSVWOZKNPCX-UHFFFAOYSA-N
Smiles	COc1ccc2c(c1)nc([S+]([O-])Cc1ncc(C)c(OC)c1C)n2S(=O)(=O)c1ccc(OCC(=O)O)cc1
InChI	InChI=1S/C25H25N3O8S2/c1-15-12-26-21(16(2)24(15)35-4)14-37(31)25-27-20-11-18(34-3)7-10-22(20)28(25)38(32,33)19-8-5-17(6-9-19)36-13-23(29)30/h5-12H,13-14H2,1-4H3,(H,29,30)

InChI Key

PPCGSVWOZKNPCX-UHFFFAOYSA-N

Smiles

COc1ccc2c(c1)nc([S+]([O-])Cc1ncc(C)c(OC)c1C)n2S(=O)(=O)c1ccc(OCC(=O)O)cc1

InChI

InChI=1S/C25H25N3O8S2/c1-15-12-26-21(16(2)24(15)35-4)14-37(31)25-27-20-11-18(34-3)7-10-22(20)28(25)38(32,33)19-8-5-17(6-9-19)36-13-23(29)30/h5-12H,13-14H2,1-4H3,(H,29,30)

Property Name	Value
Molecular Formula	C25H25N3O8S2
Molecular Weight	559.62
AlogP	3.07
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	146.91
Molecular species	ACID
Aromatic Rings	4.0
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C25H25N3O8S2

Molecular Weight

559.62

AlogP

3.07

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

146.91

Molecular species

ACID

Aromatic Rings

4.0

Heavy Atoms

38.0

Resources	Reference
ChEMBL	CHEMBL4297346
DrugBank	DB13135
FDA SRS	G0835O03ZM
PubChem	9829253
SureChEMBL	SCHEMBL2245875

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PubChem

SureChEMBL

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

AGN-201904

Structure

Physicochemical Descriptors

Cross References