EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	K259Z4O1B3
EPA CompTox	DTXSID801350941

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

K259Z4O1B3

EPA CompTox

DTXSID801350941


InChI Key	PODHJNNUGIBMOP-WPDGBYSOSA-N
Smiles	CC(C)(C(=O)N1CCOCC1)[S](=O)(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc3[nH]cnc3)C(=O)N[C@@H](CC4CCCCC4)C(O)[C@@H](O)C5CC5
InChI	InChI=1S/C37H55N5O8S/c1-37(2,36(47)42-15-17-50-18-16-42)51(48,49)23-28(19-25-9-5-3-6-10-25)34(45)41-31(21-29-22-38-24-39-29)35(46)40-30(20-26-11-7-4-8-12-26)33(44)32(43)27-13-14-27/h3,5-6,9-10,22,24,26-28,30-33,43-44H,4,7-8,11-21,23H2,1-2H3,(H,38,39)(H,40,46)(H,41,45)/t28-,30+,31+,32+,33?/m1/s1

InChI Key

PODHJNNUGIBMOP-WPDGBYSOSA-N

Smiles

CC(C)(C(=O)N1CCOCC1)[S](=O)(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc3[nH]cnc3)C(=O)N[C@@H](CC4CCCCC4)C(O)[C@@H](O)C5CC5

InChI

InChI=1S/C37H55N5O8S/c1-37(2,36(47)42-15-17-50-18-16-42)51(48,49)23-28(19-25-9-5-3-6-10-25)34(45)41-31(21-29-22-38-24-39-29)35(46)40-30(20-26-11-7-4-8-12-26)33(44)32(43)27-13-14-27/h3,5-6,9-10,22,24,26-28,30-33,43-44H,4,7-8,11-21,23H2,1-2H3,(H,38,39)(H,40,46)(H,41,45)/t28-,30+,31+,32+,33?/m1/s1

Property Name	Value
Molecular Formula	C37H55N5O8S1
Molecular Weight	729.38
AlogP	3.62
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	17.0
Polar Surface Area	198.0
Heavy Atoms	51.0

Property Name

Value

Molecular Formula

C37H55N5O8S1

Molecular Weight

729.38

AlogP

3.62

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

17.0

Polar Surface Area

198.0

Heavy Atoms

51.0

Resources	Reference
CAS NUMBER	143631-62-3
NORMAN SUSDAT
FDA SRS	K259Z4O1B3

Resources

Reference

CAS NUMBER

143631-62-3

NORMAN SUSDAT

FDA SRS

K259Z4O1B3

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

CIPROKIREN

Structure

Physicochemical Descriptors

Cross References