EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9MG4L920HS

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9MG4L920HS


InChI Key	FYVHKPBTSMGGBG-UHFFFAOYSA-N
Smiles	CC(Cc1ccccc1)N(C)CCCN2c3ccccc3N(C)[S](=O)(=O)c4ccccc24
InChI	InChI=1S/C26H31N3O2S/c1-21(20-22-12-5-4-6-13-22)27(2)18-11-19-29-24-15-8-7-14-23(24)28(3)32(30,31)26-17-10-9-16-25(26)29/h4-10,12-17,21H,11,18-20H2,1-3H3

InChI Key

FYVHKPBTSMGGBG-UHFFFAOYSA-N

Smiles

CC(Cc1ccccc1)N(C)CCCN2c3ccccc3N(C)[S](=O)(=O)c4ccccc24

InChI

InChI=1S/C26H31N3O2S/c1-21(20-22-12-5-4-6-13-22)27(2)18-11-19-29-24-15-8-7-14-23(24)28(3)32(30,31)26-17-10-9-16-25(26)29/h4-10,12-17,21H,11,18-20H2,1-3H3

Property Name	Value
Molecular Formula	C26H31N3O2S1
Molecular Weight	449.21
AlogP	4.92
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	43.86
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C26H31N3O2S1

Molecular Weight

449.21

AlogP

4.92

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

43.86

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	30840-27-8
NORMAN SUSDAT
FDA SRS	9MG4L920HS

Resources

Reference

CAS NUMBER

30840-27-8

NORMAN SUSDAT

FDA SRS

9MG4L920HS

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

PRETIADIL

Structure

Physicochemical Descriptors

Cross References