EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	OTY52EM5B2
EPA CompTox	DTXSID701023711

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

OTY52EM5B2

EPA CompTox

DTXSID701023711


InChI Key	MQQJZPWSYVPWPF-QYZOEREBSA-N
Smiles	COc1ncccc1C(=O)NCCC2CCN(CC2)[S](=O)(=O)NC(=O)NC[C@@H]3C[C@H]4C[C@@H]3C=C4
InChI	InChI=1S/C23H33N5O5S/c1-33-22-20(3-2-9-25-22)21(29)24-10-6-16-7-11-28(12-8-16)34(31,32)27-23(30)26-15-19-14-17-4-5-18(19)13-17/h2-5,9,16-19H,6-8,10-15H2,1H3,(H,24,29)(H2,26,27,30)/t17-,18+,19+/m1/s1

InChI Key

MQQJZPWSYVPWPF-QYZOEREBSA-N

Smiles

COc1ncccc1C(=O)NCCC2CCN(CC2)[S](=O)(=O)NC(=O)NC[C@@H]3C[C@H]4C[C@@H]3C=C4

InChI

InChI=1S/C23H33N5O5S/c1-33-22-20(3-2-9-25-22)21(29)24-10-6-16-7-11-28(12-8-16)34(31,32)27-23(30)26-15-19-14-17-4-5-18(19)13-17/h2-5,9,16-19H,6-8,10-15H2,1H3,(H,24,29)(H2,26,27,30)/t17-,18+,19+/m1/s1

Property Name	Value
Molecular Formula	C23H33N5O5S1
Molecular Weight	491.22
AlogP	1.88
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	9.0
Polar Surface Area	133.22
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C23H33N5O5S1

Molecular Weight

491.22

AlogP

1.88

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

9.0

Polar Surface Area

133.22

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	51876-98-3
NORMAN SUSDAT
FDA SRS	OTY52EM5B2

Resources

Reference

CAS NUMBER

51876-98-3

NORMAN SUSDAT

FDA SRS

OTY52EM5B2

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

GLIAMILIDE

Structure

Physicochemical Descriptors

Cross References