EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UK5SR22C8Q
EPA CompTox	DTXSID60190471

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UK5SR22C8Q

EPA CompTox

DTXSID60190471


InChI Key	DIBGLVNSPMMGHO-UHFFFAOYSA-N
Smiles	CCn1nc(C)c2c(OCCC(C)C)c(cnc12)C(=O)NCCc3ccc(cc3)[S](=O)(=O)NC(=O)NC4CCCCC4
InChI	InChI=1S/C30H42N6O5S/c1-5-36-28-26(21(4)34-36)27(41-18-16-20(2)3)25(19-32-28)29(37)31-17-15-22-11-13-24(14-12-22)42(39,40)35-30(38)33-23-9-7-6-8-10-23/h11-14,19-20,23H,5-10,15-18H2,1-4H3,(H,31,37)(H2,33,35,38)

InChI Key

DIBGLVNSPMMGHO-UHFFFAOYSA-N

Smiles

CCn1nc(C)c2c(OCCC(C)C)c(cnc12)C(=O)NCCc3ccc(cc3)[S](=O)(=O)NC(=O)NC4CCCCC4

InChI

InChI=1S/C30H42N6O5S/c1-5-36-28-26(21(4)34-36)27(41-18-16-20(2)3)25(19-32-28)29(37)31-17-15-22-11-13-24(14-12-22)42(39,40)35-30(38)33-23-9-7-6-8-10-23/h11-14,19-20,23H,5-10,15-18H2,1-4H3,(H,31,37)(H2,33,35,38)

Property Name	Value
Molecular Formula	C30H42N6O5S1
Molecular Weight	598.29
AlogP	5.26
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	12.0
Polar Surface Area	151.29
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C30H42N6O5S1

Molecular Weight

598.29

AlogP

5.26

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

12.0

Polar Surface Area

151.29

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	36980-34-4
NORMAN SUSDAT
FDA SRS	UK5SR22C8Q

Resources

Reference

CAS NUMBER

36980-34-4

NORMAN SUSDAT

FDA SRS

UK5SR22C8Q

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

GLICARAMIDE

Structure

Physicochemical Descriptors

Cross References