EcoDrugPlus


Synonyms	Monepantel
Status
Molecule Category	Free-form
UNII	82MA79VJ33

Synonyms

Monepantel

Status

Molecule Category

Free-form

UNII

82MA79VJ33


InChI Key	WTERNLDOAPYGJD-SFHVURJKSA-N
Smiles	C[C@](C#N)(COc1cc(C#N)ccc1C(F)(F)F)NC(=O)c1ccc(SC(F)(F)F)cc1
InChI	InChI=1S/C20H13F6N3O2S/c1-18(10-28,11-31-16-8-12(9-27)2-7-15(16)19(21,22)23)29-17(30)13-3-5-14(6-4-13)32-20(24,25)26/h2-8H,11H2,1H3,(H,29,30)/t18-/m0/s1

InChI Key

WTERNLDOAPYGJD-SFHVURJKSA-N

Smiles

C[C@](C#N)(COc1cc(C#N)ccc1C(F)(F)F)NC(=O)c1ccc(SC(F)(F)F)cc1

InChI

InChI=1S/C20H13F6N3O2S/c1-18(10-28,11-31-16-8-12(9-27)2-7-15(16)19(21,22)23)29-17(30)13-3-5-14(6-4-13)32-20(24,25)26/h2-8H,11H2,1H3,(H,29,30)/t18-/m0/s1

Property Name	Value
Molecular Formula	C20H13F6N3O2S
Molecular Weight	473.4
AlogP	5.28
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	85.91
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C20H13F6N3O2S

Molecular Weight

473.4

AlogP

5.28

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

85.91

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

32.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Haemonchus contortus	-	75-160	-	-	-
Homo sapiens	-	-	-	-	99

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Haemonchus contortus

75-160

Homo sapiens

Resources	Reference
ChEBI	78621
ChEMBL	CHEMBL256563
FDA SRS	82MA79VJ33
SureChEMBL	SCHEMBL1547706
ZINC	ZINC000029045455

Resources

Reference

ChEBI

ChEMBL

FDA SRS

SureChEMBL

ZINC

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

MONEPANTEL

Structure

Physicochemical Descriptors

Pharmacology

Cross References