EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID6048173

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID6048173


InChI Key	QUKKMGJVXHURCY-UHFFFAOYSA-N
Smiles	C1CCCN(CC1)CC2=CC=C(S2)C3=NC(=NO3)CCN4C(=O)C5=CC=CC=C5C4=O
InChI	InChI=1S/C23H24N4O3S/c28-22-17-7-3-4-8-18(17)23(29)27(22)14-11-20-24-21(30-25-20)19-10-9-16(31-19)15-26-12-5-1-2-6-13-26/h3-4,7-10H,1-2,5-6,11-15H2

InChI Key

QUKKMGJVXHURCY-UHFFFAOYSA-N

Smiles

C1CCCN(CC1)CC2=CC=C(S2)C3=NC(=NO3)CCN4C(=O)C5=CC=CC=C5C4=O

InChI

InChI=1S/C23H24N4O3S/c28-22-17-7-3-4-8-18(17)23(29)27(22)14-11-20-24-21(30-25-20)19-10-9-16(31-19)15-26-12-5-1-2-6-13-26/h3-4,7-10H,1-2,5-6,11-15H2

Property Name	Value
Molecular Formula	C23H24N4O3S1
Molecular Weight	436.16
AlogP	4.01
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	6.0
Polar Surface Area	79.54
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C23H24N4O3S1

Molecular Weight

436.16

AlogP

4.01

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

6.0

Polar Surface Area

79.54

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	201545-86-0
NORMAN SUSDAT
PubChem	9824345
ChemSpider	8000092.0

Resources

Reference

CAS NUMBER

201545-86-0

NORMAN SUSDAT

PubChem

9824345

ChemSpider

8000092.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

2-(2-{5-[5-(AZEPAN-1-YLMETHYL)-2-THIENYL]-1,2,4-OXADIAZOL-3-YL}ETHYL)-1H-ISOINDOLE-1,3(2H)-DIONE

Structure

Physicochemical Descriptors

Cross References