EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F7YI574GFD

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F7YI574GFD


InChI Key	OQAOHXRUMXWDLQ-FPQMYIDKSA-N
Smiles	C/C=C1/c2nc(cs2)C(=O)NC3CC(C(=O)OCc4cccc5c4c(c([nH]5)C(=O)SCC(c6nc(cs6)-c7c(cc(c(n7)c8nc(cs8)C(=O)NC(=C)C(=O)N)O)-c9nc(cs9)C(=O)NC(C(=O)N1)C(C)O)NC(=O)c1csc3n1)C)O
InChI	InChI=1S/C51H43N13O12S6/c1-5-23-46-60-28(14-79-46)41(70)56-25-10-33(67)50(74)76-11-21-7-6-8-24-34(21)18(2)35(54-24)51(75)82-17-31(57-42(71)29-15-80-47(25)61-29)48-58-26(12-78-48)37-22(45-59-30(13-77-45)43(72)64-36(20(4)65)44(73)55-23)9-32(66)38(63-37)49-62-27(16-81-49)40(69)53-19(3)39(52)68/h5-9,12-16,20,25,31,33,36,54,65-67H,3,10-11,17H2,1-2,4H3,(H2,52,68)(H,53,69)(H,55,73)(H,56,70)(H,57,71)(H,64,72)/b23-5-

InChI Key

OQAOHXRUMXWDLQ-FPQMYIDKSA-N

Smiles

C/C=C1/c2nc(cs2)C(=O)NC3CC(C(=O)OCc4cccc5c4c(c([nH]5)C(=O)SCC(c6nc(cs6)-c7c(cc(c(n7)c8nc(cs8)C(=O)NC(=C)C(=O)N)O)-c9nc(cs9)C(=O)NC(C(=O)N1)C(C)O)NC(=O)c1csc3n1)C)O

InChI

InChI=1S/C51H43N13O12S6/c1-5-23-46-60-28(14-79-46)41(70)56-25-10-33(67)50(74)76-11-21-7-6-8-24-34(21)18(2)35(54-24)51(75)82-17-31(57-42(71)29-15-80-47(25)61-29)48-58-26(12-78-48)37-22(45-59-30(13-77-45)43(72)64-36(20(4)65)44(73)55-23)9-32(66)38(63-37)49-62-27(16-81-49)40(69)53-19(3)39(52)68/h5-9,12-16,20,25,31,33,36,54,65-67H,3,10-11,17H2,1-2,4H3,(H2,52,68)(H,53,69)(H,55,73)(H,56,70)(H,57,71)(H,64,72)/b23-5-

Property Name	Value
Molecular Formula	C51H43N13O12S6
Molecular Weight	1221.15
AlogP	9.07
Hydrogen Bond Acceptor	24.0
Hydrogen Bond Donor	11.0
Number of Rotational Bond	5.0
Polar Surface Area	404.22
Heavy Atoms	82.0

Property Name

Value

Molecular Formula

C51H43N13O12S6

Molecular Weight

1221.15

AlogP

9.07

Hydrogen Bond Acceptor

24.0

Hydrogen Bond Donor

11.0

Number of Rotational Bond

5.0

Polar Surface Area

404.22

Heavy Atoms

82.0

Resources	Reference
CAS NUMBER	11057-08-2
NORMAN SUSDAT
FDA SRS	F7YI574GFD
ChemSpider	16735938.0

Resources

Reference

CAS NUMBER

11057-08-2

NORMAN SUSDAT

FDA SRS

F7YI574GFD

ChemSpider

16735938.0

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

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