EcoDrugPlus


Status
Molecule Category	Free-form
UNII	9Q765ZIF8L
EPA CompTox	DTXSID20193322

Status

Molecule Category

Free-form

UNII

9Q765ZIF8L

EPA CompTox

DTXSID20193322


InChI Key	OTZVBZFYMFTYKH-UHFFFAOYSA-N
Smiles	Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCCC2
InChI	InChI=1S/C15H14ClNOS/c16-10-7-5-9(6-8-10)14(18)13-11-3-1-2-4-12(11)19-15(13)17/h5-8H,1-4,17H2

InChI Key

OTZVBZFYMFTYKH-UHFFFAOYSA-N

Smiles

Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCCC2

InChI

InChI=1S/C15H14ClNOS/c16-10-7-5-9(6-8-10)14(18)13-11-3-1-2-4-12(11)19-15(13)17/h5-8H,1-4,17H2

Property Name	Value
Molecular Formula	C15H14ClNOS
Molecular Weight	291.8
AlogP	4.09
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	43.09
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H14ClNOS

Molecular Weight

291.8

AlogP

4.09

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

43.09

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

19.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Hydrolase	-	-	-	-
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Adenosine receptor	-	-	-	-	69

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Hydrolase

Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Adenosine receptor

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

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

Resources	Reference
ChEMBL	CHEMBL57997
DrugBank	DB12919
FDA SRS	9Q765ZIF8L
PubChem	855908
SureChEMBL	SCHEMBL135569
ZINC	ZINC000000411286

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

T-62

Structure

Physicochemical Descriptors

Pharmacology

Cross References