EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L2JY6Z298S
EPA CompTox	DTXSID70154721

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L2JY6Z298S

EPA CompTox

DTXSID70154721


InChI Key	QZWUQVSQIFFFKY-IBGZPJMESA-N
Smiles	C[S](=O)(=O)Nc1ccc(OC[C@@H](O)CNCCOc2ccc(cc2)n3ccnc3)cc1
InChI	InChI=1S/C21H26N4O5S/c1-31(27,28)24-17-2-6-21(7-3-17)30-15-19(26)14-22-11-13-29-20-8-4-18(5-9-20)25-12-10-23-16-25/h2-10,12,16,19,22,24,26H,11,13-15H2,1H3/t19-/m0/s1

InChI Key

QZWUQVSQIFFFKY-IBGZPJMESA-N

Smiles

C[S](=O)(=O)Nc1ccc(OC[C@@H](O)CNCCOc2ccc(cc2)n3ccnc3)cc1

InChI

InChI=1S/C21H26N4O5S/c1-31(27,28)24-17-2-6-21(7-3-17)30-15-19(26)14-22-11-13-29-20-8-4-18(5-9-20)25-12-10-23-16-25/h2-10,12,16,19,22,24,26H,11,13-15H2,1H3/t19-/m0/s1

Property Name	Value
Molecular Formula	C21H26N4O5S1
Molecular Weight	446.16
AlogP	1.65
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	12.0
Polar Surface Area	114.71
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C21H26N4O5S1

Molecular Weight

446.16

AlogP

1.65

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

12.0

Polar Surface Area

114.71

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	125279-79-0
NORMAN SUSDAT
FDA SRS	L2JY6Z298S

Resources

Reference

CAS NUMBER

125279-79-0

NORMAN SUSDAT

FDA SRS

L2JY6Z298S

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ERSENTILIDE

Structure

Physicochemical Descriptors

Cross References