EcoDrugPlus


Synonyms	Bms-903452
Status
Molecule Category	Free-form
UNII	49731B9ULN

Synonyms

Bms-903452

Status

Molecule Category

Free-form

UNII

49731B9ULN


InChI Key	OGIAVRWXUPYGGC-UHFFFAOYSA-N
Smiles	CS(=O)(=O)c1ccc(-n2cc(Cl)c(OC3CCN(c4ncc(Cl)cn4)CC3)cc2=O)c(F)c1
InChI	InChI=1S/C21H19Cl2FN4O4S/c1-33(30,31)15-2-3-18(17(24)8-15)28-12-16(23)19(9-20(28)29)32-14-4-6-27(7-5-14)21-25-10-13(22)11-26-21/h2-3,8-12,14H,4-7H2,1H3

InChI Key

OGIAVRWXUPYGGC-UHFFFAOYSA-N

Smiles

CS(=O)(=O)c1ccc(-n2cc(Cl)c(OC3CCN(c4ncc(Cl)cn4)CC3)cc2=O)c(F)c1

InChI

InChI=1S/C21H19Cl2FN4O4S/c1-33(30,31)15-2-3-18(17(24)8-15)28-12-16(23)19(9-20(28)29)32-14-4-6-27(7-5-14)21-25-10-13(22)11-26-21/h2-3,8-12,14H,4-7H2,1H3

Property Name	Value
Molecular Formula	C21H19Cl2FN4O4S
Molecular Weight	513.38
AlogP	3.52
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	5.0
Polar Surface Area	94.39
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C21H19Cl2FN4O4S

Molecular Weight

513.38

AlogP

3.52

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

5.0

Polar Surface Area

94.39

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

33.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Lipid-like ligand receptor (family A GPCR)	14	-	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Lipid-like ligand receptor (family A GPCR)

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	14	-	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

Resources	Reference
ChEMBL	CHEMBL3338194
DrugBank	DB11773
FDA SRS	49731B9ULN
PubChem	53477157
SureChEMBL	SCHEMBL2518877

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PubChem

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

BMS-903452

Structure

Physicochemical Descriptors

Pharmacology

Cross References