EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	17N2918V6G
EPA CompTox	DTXSID6048599

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

17N2918V6G

EPA CompTox

DTXSID6048599


InChI Key	SFKQVVDKFKYTNA-DZCXQCEKSA-N
Smiles	NCCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)N1)C(=O)NCC(=O)N
InChI	InChI=1S/C46H65N13O11S2/c47-18-8-7-14-29(40(64)52-23-38(51)62)54-45(69)35-15-9-19-59(35)46(70)34-25-72-71-24-28(48)39(63)55-31(20-26-10-3-1-4-11-26)43(67)56-32(21-27-12-5-2-6-13-27)42(66)53-30(16-17-36(49)60)41(65)57-33(22-37(50)61)44(68)58-34/h1-6,10-13,28-35H,7-9,14-25,47-48H2,(H2,49,60)(H2,50,61)(H2,51,62)(H,52,64)(H,53,66)(H,54,69)(H,55,63)(H,56,67)(H,57,65)(H,58,68)/t28-,29+,30+,31-,32+,33+,34+,35+/m1/s1

InChI Key

SFKQVVDKFKYTNA-DZCXQCEKSA-N

Smiles

NCCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)N1)C(=O)NCC(=O)N

InChI

InChI=1S/C46H65N13O11S2/c47-18-8-7-14-29(40(64)52-23-38(51)62)54-45(69)35-15-9-19-59(35)46(70)34-25-72-71-24-28(48)39(63)55-31(20-26-10-3-1-4-11-26)43(67)56-32(21-27-12-5-2-6-13-27)42(66)53-30(16-17-36(49)60)41(65)57-33(22-37(50)61)44(68)58-34/h1-6,10-13,28-35H,7-9,14-25,47-48H2,(H2,49,60)(H2,50,61)(H2,51,62)(H,52,64)(H,53,66)(H,54,69)(H,55,63)(H,56,67)(H,57,65)(H,58,68)/t28-,29+,30+,31-,32+,33+,34+,35+/m1/s1

Property Name	Value
Molecular Formula	C46H65N13O11S2
Molecular Weight	1039.44
AlogP	5.0
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	15.0
Number of Rotational Bond	19.0
Polar Surface Area	432.72
Heavy Atoms	72.0

Property Name

Value

Molecular Formula

C46H65N13O11S2

Molecular Weight

1039.44

AlogP

5.0

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

15.0

Number of Rotational Bond

19.0

Polar Surface Area

432.72

Heavy Atoms

72.0

Resources	Reference
CAS NUMBER	56-59-7
NORMAN SUSDAT
FDA SRS	17N2918V6G
PubChem	14257662
ChemSpider	16736539.0

Resources

Reference

CAS NUMBER

56-59-7

NORMAN SUSDAT

FDA SRS

17N2918V6G

PubChem

14257662

ChemSpider

16736539.0

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, 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

FELYPRESSIN

Structure

Physicochemical Descriptors

Cross References