EcoDrugPlus


Synonyms	M&B 782 [AS ISETHIONATE] Propamidine
Status
Molecule Category	Free-form
ATC	D08AC03 S01AX15
UNII	G20G12V769
EPA CompTox	DTXSID6048674


InChI Key	WTFXJFJYEJZMFO-UHFFFAOYSA-N
Smiles	N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2)cc1
InChI	InChI=1S/C17H20N4O2/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21/h2-9H,1,10-11H2,(H3,18,19)(H3,20,21)

Property Name	Value
Molecular Formula	C17H20N4O2
Molecular Weight	312.37
AlogP	2.1
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	118.2
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	23.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Plasmodium falciparum K1	-	5.6	-	-	-

Resources	Reference
ChEBI	87462
ChEMBL	CHEMBL23013
DrugBank	DB13296
DrugCentral	3493
FDA SRS	G20G12V769
PDB	TNT
PubChem	64949
SureChEMBL	SCHEMBL231060
ZINC	ZINC000001665564

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

PROPAMIDINE

Structure

Physicochemical Descriptors

Pharmacology

Related Entries

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