EcoDrugPlus


Synonyms	Gw813893
Status
Molecule Category	Free-form
UNII	1Y3JD5PEMS

Synonyms

Gw813893

Status

Molecule Category

Free-form

UNII

1Y3JD5PEMS


InChI Key	ACEFOQMQINFMRW-DYCFVMESSA-N
Smiles	C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)C1=O
InChI	InChI=1S/C17H22ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,5,11-12,14,19H,4,6-10H2,1H3/b11-5+/t12-,14-/m0/s1

InChI Key

ACEFOQMQINFMRW-DYCFVMESSA-N

Smiles

C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)C1=O

InChI

InChI=1S/C17H22ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,5,11-12,14,19H,4,6-10H2,1H3/b11-5+/t12-,14-/m0/s1

Property Name	Value
Molecular Formula	C17H22ClN3O5S2
Molecular Weight	447.97
AlogP	1.14
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	96.02
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C17H22ClN3O5S2

Molecular Weight

447.97

AlogP

1.14

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

96.02

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

28.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily	-	-	-	4-367	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily

4-367

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	-	-	4-4	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

4-4

Resources	Reference
ChEMBL	CHEMBL220050
DrugBank	DB07278
FDA SRS	1Y3JD5PEMS
PDB	895
SureChEMBL	SCHEMBL675586

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PDB

SureChEMBL

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

GW813893

Structure

Physicochemical Descriptors

Pharmacology

Cross References