EcoDrugPlus


Synonyms	PS-552-02
Status
Molecule Category	Free-form
UNII	81U49K9009


InChI Key	NTRKMGDUWYBLMS-UHFFFAOYSA-N
Smiles	N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(OCC(O)CO)cc1
InChI	InChI=1S/C19H26ClN7O4/c20-15-17(22)26-16(21)14(25-15)18(30)27-19(23)24-8-2-1-3-11-4-6-13(7-5-11)31-10-12(29)9-28/h4-7,12,28-29H,1-3,8-10H2,(H4,21,22,26)(H3,23,24,27,30)

Property Name	Value
Molecular Formula	C20H30ClN7O7S
Molecular Weight	548.02
AlogP	0.09
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	10.0
Polar Surface Area	194.99
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	31.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Ion channel Ligand-gated ion channel Epithelial sodium channel	-	8	-	-	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Canis lupus familiaris	-	8	-	-	-
Cavia porcellus	-	4	-	-	-
Homo sapiens	-	2	-	-	-

Resources	Reference
ChEMBL	CHEMBL4297254
FDA SRS	81U49K9009
PubChem	11548455
SureChEMBL	SCHEMBL15092803
ChEMBL	CHEMBL212432
FDA SRS	2WWN8F640E
Guide to Pharmacology	4280
PubChem	11548455
SureChEMBL	SCHEMBL2015162

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

552-02

Structure

Physicochemical Descriptors

Pharmacology

Related Entries

Cross References