EcoDrugPlus


Synonyms	LY2608204 Ly-2608204 Ly2608204
Status
Molecule Category	Free-form
UNII	5A0L003HEY

Synonyms

LY2608204

Ly-2608204

Ly2608204

Status

Molecule Category

Free-form

UNII

5A0L003HEY


InChI Key	QIIVJLHCZUTGSD-CUBQBAPOSA-N
Smiles	O=C(Nc1ncc(SCCN2CCCC2)s1)[C@]1(c2ccc(S(=O)(=O)C3CC3)cc2)C[C@H]1C1CCCCC1
InChI	InChI=1S/C28H37N3O3S3/c32-26(30-27-29-19-25(36-27)35-17-16-31-14-4-5-15-31)28(18-24(28)20-6-2-1-3-7-20)21-8-10-22(11-9-21)37(33,34)23-12-13-23/h8-11,19-20,23-24H,1-7,12-18H2,(H,29,30,32)/t24-,28-/m0/s1

InChI Key

QIIVJLHCZUTGSD-CUBQBAPOSA-N

Smiles

O=C(Nc1ncc(SCCN2CCCC2)s1)[C@]1(c2ccc(S(=O)(=O)C3CC3)cc2)C[C@H]1C1CCCCC1

InChI

InChI=1S/C28H37N3O3S3/c32-26(30-27-29-19-25(36-27)35-17-16-31-14-4-5-15-31)28(18-24(28)20-6-2-1-3-7-20)21-8-10-22(11-9-21)37(33,34)23-12-13-23/h8-11,19-20,23-24H,1-7,12-18H2,(H,29,30,32)/t24-,28-/m0/s1

Property Name	Value
Molecular Formula	C28H37N3O3S3
Molecular Weight	559.82
AlogP	5.74
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	79.37
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C28H37N3O3S3

Molecular Weight

559.82

AlogP

5.74

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

79.37

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

37.0

Resources	Reference
ChEMBL	CHEMBL4297399
DrugBank	DB12284
FDA SRS	5A0L003HEY
PubChem	46832368
SureChEMBL	SCHEMBL1344892
ZINC	ZINC000070471849

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PubChem

SureChEMBL

ZINC

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

LY-2608204

Structure

Physicochemical Descriptors

Cross References