EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID6047367

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID6047367


InChI Key	AUEUBSJNKBZSKK-UHFFFAOYSA-N
Smiles	CCN(CC)C(=O)C1=CC(=C(C=C1N(CC)CCN(C)C)N2CCC(CC2)C3=CC=CC=C3)S(=O)(=O)CC4=CC=CC=C4
InChI	InChI=1S/C35H48N4O3S/c1-6-37(7-2)35(40)31-25-34(43(41,42)27-28-15-11-9-12-16-28)33(26-32(31)38(8-3)24-23-36(4)5)39-21-19-30(20-22-39)29-17-13-10-14-18-29/h9-18,25-26,30H,6-8,19-24,27H2,1-5H3

InChI Key

AUEUBSJNKBZSKK-UHFFFAOYSA-N

Smiles

CCN(CC)C(=O)C1=CC(=C(C=C1N(CC)CCN(C)C)N2CCC(CC2)C3=CC=CC=C3)S(=O)(=O)CC4=CC=CC=C4

InChI

InChI=1S/C35H48N4O3S/c1-6-37(7-2)35(40)31-25-34(43(41,42)27-28-15-11-9-12-16-28)33(26-32(31)38(8-3)24-23-36(4)5)39-21-19-30(20-22-39)29-17-13-10-14-18-29/h9-18,25-26,30H,6-8,19-24,27H2,1-5H3

Property Name	Value
Molecular Formula	C35H48N4O3S1
Molecular Weight	604.34
AlogP	5.91
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	13.0
Polar Surface Area	64.17
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C35H48N4O3S1

Molecular Weight

604.34

AlogP

5.91

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

13.0

Polar Surface Area

64.17

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	328392-46-7
NORMAN SUSDAT
PubChem	9895035
ChemSpider	8070703.0

Resources

Reference

CAS NUMBER

328392-46-7

NORMAN SUSDAT

PubChem

9895035

ChemSpider

8070703.0

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

HMR1171

Structure

Physicochemical Descriptors

Cross References