EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	OKY3285J18
EPA CompTox	DTXSID1046926

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

OKY3285J18

EPA CompTox

DTXSID1046926


InChI Key	AYLPVIWBPZMVSH-UHFFFAOYSA-N
Smiles	CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(CC(O)=O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C2CCCN2C(=O)C3CCC(=O)N3)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCSC)C(N)=O
InChI	InChI=1S/C54H85N13O15S/c1-7-30(4)44(53(81)57-27-42(70)60-36(24-29(2)3)49(77)61-33(45(56)73)20-23-83-6)66-50(78)37(25-32-14-9-8-10-15-32)63-46(74)31(5)58-48(76)38(26-43(71)72)64-47(75)34(16-11-12-21-55)62-51(79)39(28-68)65-52(80)40-17-13-22-67(40)54(82)35-18-19-41(69)59-35/h8-10,14-15,29-31,33-40,44,68H,7,11-13,16-28,55H2,1-6H3,(H2,56,73)(H,57,81)(H,58,76)(H,59,69)(H,60,70)(H,61,77)(H,62,79)(H,63,74)(H,64,75)(H,65,80)(H,66,78)(H,71,72)

InChI Key

AYLPVIWBPZMVSH-UHFFFAOYSA-N

Smiles

CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(CC(O)=O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C2CCCN2C(=O)C3CCC(=O)N3)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCSC)C(N)=O

InChI

InChI=1S/C54H85N13O15S/c1-7-30(4)44(53(81)57-27-42(70)60-36(24-29(2)3)49(77)61-33(45(56)73)20-23-83-6)66-50(78)37(25-32-14-9-8-10-15-32)63-46(74)31(5)58-48(76)38(26-43(71)72)64-47(75)34(16-11-12-21-55)62-51(79)39(28-68)65-52(80)40-17-13-22-67(40)54(82)35-18-19-41(69)59-35/h8-10,14-15,29-31,33-40,44,68H,7,11-13,16-28,55H2,1-6H3,(H2,56,73)(H,57,81)(H,58,76)(H,59,69)(H,60,70)(H,61,77)(H,62,79)(H,63,74)(H,64,75)(H,65,80)(H,66,78)(H,71,72)

Property Name	Value
Molecular Formula	C54H85N13O15S1
Molecular Weight	1187.6
AlogP	5.89
Hydrogen Bond Acceptor	16.0
Hydrogen Bond Donor	15.0
Number of Rotational Bond	36.0
Polar Surface Area	473.84
Heavy Atoms	83.0

Property Name

Value

Molecular Formula

C54H85N13O15S1

Molecular Weight

1187.6

AlogP

5.89

Hydrogen Bond Acceptor

16.0

Hydrogen Bond Donor

15.0

Number of Rotational Bond

36.0

Polar Surface Area

473.84

Heavy Atoms

83.0

Resources	Reference
CAS NUMBER	69-25-0
NORMAN SUSDAT
FDA SRS	OKY3285J18

Resources

Reference

CAS NUMBER

69-25-0

NORMAN SUSDAT

FDA SRS

OKY3285J18

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

ELEDOISIN

Structure

Physicochemical Descriptors

Cross References