EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R15K9Z4384

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R15K9Z4384


InChI Key	XMNFWSAYWSUJMH-UHFFFAOYSA-N
Smiles	COCOC(=O)C1N2C(SC1(C)C)C(N3C(=O)C(NC3(C)C)c4ccc(O)cc4)C2=O
InChI	InChI=1S/C21H27N3O6S/c1-20(2)15(19(28)30-10-29-5)23-17(27)14(18(23)31-20)24-16(26)13(22-21(24,3)4)11-6-8-12(25)9-7-11/h6-9,13-15,18,22,25H,10H2,1-5H3

InChI Key

XMNFWSAYWSUJMH-UHFFFAOYSA-N

Smiles

COCOC(=O)C1N2C(SC1(C)C)C(N3C(=O)C(NC3(C)C)c4ccc(O)cc4)C2=O

InChI

InChI=1S/C21H27N3O6S/c1-20(2)15(19(28)30-10-29-5)23-17(27)14(18(23)31-20)24-16(26)13(22-21(24,3)4)11-6-8-12(25)9-7-11/h6-9,13-15,18,22,25H,10H2,1-5H3

Property Name	Value
Molecular Formula	C21H27N3O6S1
Molecular Weight	449.16
AlogP	1.18
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	108.41
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C21H27N3O6S1

Molecular Weight

449.16

AlogP

1.18

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

108.41

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	67337-44-4
NORMAN SUSDAT
FDA SRS	R15K9Z4384

Resources

Reference

CAS NUMBER

67337-44-4

NORMAN SUSDAT

FDA SRS

R15K9Z4384

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

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