EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	115755X1L7
EPA CompTox	DTXSID8047347

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

115755X1L7

EPA CompTox

DTXSID8047347


InChI Key	GWLFIMOOGVXSMZ-UHFFFAOYSA-N
Smiles	CCN(CC)CCNC1=C2C(=C(C=C1)CNC=O)SC3=C(C2=O)C=C(C=C3)OC
InChI	InChI=1S/C22H27N3O3S/c1-4-25(5-2)11-10-24-18-8-6-15(13-23-14-26)22-20(18)21(27)17-12-16(28-3)7-9-19(17)29-22/h6-9,12,14,24H,4-5,10-11,13H2,1-3H3,(H,23,26)

InChI Key

GWLFIMOOGVXSMZ-UHFFFAOYSA-N

Smiles

CCN(CC)CCNC1=C2C(=C(C=C1)CNC=O)SC3=C(C2=O)C=C(C=C3)OC

InChI

InChI=1S/C22H27N3O3S/c1-4-25(5-2)11-10-24-18-8-6-15(13-23-14-26)22-20(18)21(27)17-12-16(28-3)7-9-19(17)29-22/h6-9,12,14,24H,4-5,10-11,13H2,1-3H3,(H,23,26)

Property Name	Value
Molecular Formula	C22H27N3O3S1
Molecular Weight	413.18
AlogP	4.26
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	74.16
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C22H27N3O3S1

Molecular Weight

413.18

AlogP

4.26

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

74.16

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	155990-20-8
NORMAN SUSDAT
FDA SRS	115755X1L7
PubChem	9909677
ChemSpider	8085329.0

Resources

Reference

CAS NUMBER

155990-20-8

NORMAN SUSDAT

FDA SRS

115755X1L7

PubChem

9909677

ChemSpider

8085329.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

SR271425

Structure

Physicochemical Descriptors

Cross References