EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10193255

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10193255


InChI Key	CGGZDBFPDDGFMM-UHFFFAOYSA-N
Smiles	OC(=O)CCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ncccc1
InChI	InChI=1S/C15H15N3O5S/c19-14(8-9-15(20)21)17-11-4-6-12(7-5-11)24(22,23)18-13-3-1-2-10-16-13/h1-7,10H,8-9H2,(H,16,18)(H,17,19)(H,20,21)

InChI Key

CGGZDBFPDDGFMM-UHFFFAOYSA-N

Smiles

OC(=O)CCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ncccc1

InChI

InChI=1S/C15H15N3O5S/c19-14(8-9-15(20)21)17-11-4-6-12(7-5-11)24(22,23)18-13-3-1-2-10-16-13/h1-7,10H,8-9H2,(H,16,18)(H,17,19)(H,20,21)

Property Name	Value
Molecular Formula	C15H15N3O5S1
Molecular Weight	349.07
AlogP	1.69
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	125.46
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C15H15N3O5S1

Molecular Weight

349.07

AlogP

1.69

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

125.46

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	40265-98-3
NORMAN SUSDAT
PubChem	3084774
ChemSpider	2341788.0

Resources

Reference

CAS NUMBER

40265-98-3

NORMAN SUSDAT

PubChem

3084774

ChemSpider

2341788.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

4-OXO-4-((4-((2-PYRIDYLAMINO)SULPHONYL)PHENYL)AMINO)BUTYRIC ACID

Structure

Physicochemical Descriptors

Cross References