EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0ME957NZRY

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0ME957NZRY


InChI Key	GXCXYCOOYDMQOK-UHFFFAOYSA-N
Smiles	FC(F)(F)c1ccc2Sc3ccccc3N(CCCN4CCN(CCC5OCCCO5)CC4)c2c1
InChI	InChI=1S/C26H32F3N3O2S/c27-26(28,29)20-7-8-24-22(19-20)32(21-5-1-2-6-23(21)35-24)11-3-10-30-13-15-31(16-14-30)12-9-25-33-17-4-18-34-25/h1-2,5-8,19,25H,3-4,9-18H2

InChI Key

GXCXYCOOYDMQOK-UHFFFAOYSA-N

Smiles

FC(F)(F)c1ccc2Sc3ccccc3N(CCCN4CCN(CCC5OCCCO5)CC4)c2c1

InChI

InChI=1S/C26H32F3N3O2S/c27-26(28,29)20-7-8-24-22(19-20)32(21-5-1-2-6-23(21)35-24)11-3-10-30-13-15-31(16-14-30)12-9-25-33-17-4-18-34-25/h1-2,5-8,19,25H,3-4,9-18H2

Property Name	Value
Molecular Formula	C26H32F3N3O2S1
Molecular Weight	507.22
AlogP	5.47
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	7.0
Polar Surface Area	28.18
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C26H32F3N3O2S1

Molecular Weight

507.22

AlogP

5.47

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

7.0

Polar Surface Area

28.18

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	16498-21-8
NORMAN SUSDAT
FDA SRS	0ME957NZRY

Resources

Reference

CAS NUMBER

16498-21-8

NORMAN SUSDAT

FDA SRS

0ME957NZRY

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

OXAFLUMAZINE

Structure

Physicochemical Descriptors

Cross References