EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	OH4ZJ36RB2
EPA CompTox	DTXSID60170218

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

OH4ZJ36RB2

EPA CompTox

DTXSID60170218


InChI Key	NPYDSZQCCSLZPP-UHFFFAOYSA-N
Smiles	FC(F)(F)c1ccc2Sc3ccccc3N(CCCN4CCN(CC4)C5CC5)c2c1
InChI	InChI=1S/C23H26F3N3S/c24-23(25,26)17-6-9-22-20(16-17)29(19-4-1-2-5-21(19)30-22)11-3-10-27-12-14-28(15-13-27)18-7-8-18/h1-2,4-6,9,16,18H,3,7-8,10-15H2

InChI Key

NPYDSZQCCSLZPP-UHFFFAOYSA-N

Smiles

FC(F)(F)c1ccc2Sc3ccccc3N(CCCN4CCN(CC4)C5CC5)c2c1

InChI

InChI=1S/C23H26F3N3S/c24-23(25,26)17-6-9-22-20(16-17)29(19-4-1-2-5-21(19)30-22)11-3-10-27-12-14-28(15-13-27)18-7-8-18/h1-2,4-6,9,16,18H,3,7-8,10-15H2

Property Name	Value
Molecular Formula	C23H26F3N3S1
Molecular Weight	433.18
AlogP	5.48
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	9.72
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C23H26F3N3S1

Molecular Weight

433.18

AlogP

5.48

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

9.72

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	17692-26-1
NORMAN SUSDAT
FDA SRS	OH4ZJ36RB2

Resources

Reference

CAS NUMBER

17692-26-1

NORMAN SUSDAT

FDA SRS

OH4ZJ36RB2

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

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Structure

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