EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A998504XY4

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A998504XY4


InChI Key	IGMKTIJBFUMVIN-UHFFFAOYSA-N
Smiles	CN(C1CCN(CC1)CC(O)COc2ccc(F)cc2)c3sc4ccccc4n3
InChI	InChI=1S/C22H26FN3O2S/c1-25(22-24-20-4-2-3-5-21(20)29-22)17-10-12-26(13-11-17)14-18(27)15-28-19-8-6-16(23)7-9-19/h2-9,17-18,27H,10-15H2,1H3

InChI Key

IGMKTIJBFUMVIN-UHFFFAOYSA-N

Smiles

CN(C1CCN(CC1)CC(O)COc2ccc(F)cc2)c3sc4ccccc4n3

InChI

InChI=1S/C22H26FN3O2S/c1-25(22-24-20-4-2-3-5-21(20)29-22)17-10-12-26(13-11-17)14-18(27)15-28-19-8-6-16(23)7-9-19/h2-9,17-18,27H,10-15H2,1H3

Property Name	Value
Molecular Formula	C22H26F1N3O2S1
Molecular Weight	415.17
AlogP	3.78
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	48.83
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C22H26F1N3O2S1

Molecular Weight

415.17

AlogP

3.78

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

48.83

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	104153-38-0
NORMAN SUSDAT
FDA SRS	A998504XY4

Resources

Reference

CAS NUMBER

104153-38-0

NORMAN SUSDAT

FDA SRS

A998504XY4

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

Physicochemical Descriptors

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