EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EQ8YV2D86Y

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EQ8YV2D86Y


InChI Key	OLYXPBZBZBVRGD-UHFFFAOYSA-N
Smiles	COc1cc2nc(nc(N)c2c(c3ccccn3)c1OC)N4CCc5c(C4)cccc5N[S](C)(=O)=O
InChI	InChI=1S/C25H26N6O4S/c1-34-20-13-19-22(21(23(20)35-2)18-8-4-5-11-27-18)24(26)29-25(28-19)31-12-10-16-15(14-31)7-6-9-17(16)30-36(3,32)33/h4-9,11,13,30H,10,12,14H2,1-3H3,(H2,26,28,29)

InChI Key

OLYXPBZBZBVRGD-UHFFFAOYSA-N

Smiles

COc1cc2nc(nc(N)c2c(c3ccccn3)c1OC)N4CCc5c(C4)cccc5N[S](C)(=O)=O

InChI

InChI=1S/C25H26N6O4S/c1-34-20-13-19-22(21(23(20)35-2)18-8-4-5-11-27-18)24(26)29-25(28-19)31-12-10-16-15(14-31)7-6-9-17(16)30-36(3,32)33/h4-9,11,13,30H,10,12,14H2,1-3H3,(H2,26,28,29)

Property Name	Value
Molecular Formula	C25H26N6O4S1
Molecular Weight	506.17
AlogP	3.06
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	133.29
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C25H26N6O4S1

Molecular Weight

506.17

AlogP

3.06

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

133.29

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	210538-44-6
NORMAN SUSDAT
FDA SRS	EQ8YV2D86Y

Resources

Reference

CAS NUMBER

210538-44-6

NORMAN SUSDAT

FDA SRS

EQ8YV2D86Y

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

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Structure

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