EcoDrugPlus


Synonyms	IRL-790 IRL790 Irl790 Mesdopetam
Status
Molecule Category	Free-form
UNII	HD4QV8GX26

Synonyms

IRL-790

IRL790

Irl790

Mesdopetam

Status

Molecule Category

Free-form

UNII

HD4QV8GX26


InChI Key	OSBPYFBXSLJHCR-UHFFFAOYSA-N
Smiles	CCCNCCOc1cc(F)cc(S(C)(=O)=O)c1
InChI	InChI=1S/C12H18FNO3S/c1-3-4-14-5-6-17-11-7-10(13)8-12(9-11)18(2,15)16/h7-9,14H,3-6H2,1-2H3

InChI Key

OSBPYFBXSLJHCR-UHFFFAOYSA-N

Smiles

CCCNCCOc1cc(F)cc(S(C)(=O)=O)c1

InChI

InChI=1S/C12H18FNO3S/c1-3-4-14-5-6-17-11-7-10(13)8-12(9-11)18(2,15)16/h7-9,14H,3-6H2,1-2H3

Property Name	Value
Molecular Formula	C12H18FNO3S
Molecular Weight	275.35
AlogP	1.61
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	55.4
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H18FNO3S

Molecular Weight

275.35

AlogP

1.61

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

55.4

Molecular species

BASE

Aromatic Rings

1.0

Heavy Atoms

18.0

Resources	Reference
ChEMBL	CHEMBL4594447
FDA SRS	HD4QV8GX26
Guide to Pharmacology	10811
SureChEMBL	SCHEMBL13732678

Resources

Reference

ChEMBL

CHEMBL4594447

FDA SRS

HD4QV8GX26

Guide to Pharmacology

10811

SureChEMBL

SCHEMBL13732678

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

MESDOPETAM

Structure

Physicochemical Descriptors

Cross References