EcoDrugPlus


Synonyms	ILX-295501 Ilx-295501 LY295501 Ly-295501
Status
Molecule Category	UNKNOWN
UNII	240Y4YO0TN
EPA CompTox	DTXSID20164633

Synonyms

ILX-295501

Ilx-295501

LY295501

Ly-295501

Status

Molecule Category

UNKNOWN

UNII

240Y4YO0TN

EPA CompTox

DTXSID20164633


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	VAMFSFIPDOODFH-UHFFFAOYSA-N
Smiles	O=C(Nc1ccc(Cl)c(Cl)c1)NS(=O)(=O)c1ccc2c(c1)CCO2
InChI	InChI=1S/C15H12Cl2N2O4S/c16-12-3-1-10(8-13(12)17)18-15(20)19-24(21,22)11-2-4-14-9(7-11)5-6-23-14/h1-4,7-8H,5-6H2,(H2,18,19,20)

InChI Key

VAMFSFIPDOODFH-UHFFFAOYSA-N

Smiles

O=C(Nc1ccc(Cl)c(Cl)c1)NS(=O)(=O)c1ccc2c(c1)CCO2

InChI

InChI=1S/C15H12Cl2N2O4S/c16-12-3-1-10(8-13(12)17)18-15(20)19-24(21,22)11-2-4-14-9(7-11)5-6-23-14/h1-4,7-8H,5-6H2,(H2,18,19,20)

Property Name	Value
Molecular Formula	C15H12Cl2N2O4S
Molecular Weight	387.24
AlogP	3.44
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	84.5
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C15H12Cl2N2O4S

Molecular Weight

387.24

AlogP

3.44

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

84.5

Molecular species

ACID

Aromatic Rings

2.0

Heavy Atoms

24.0

Resources	Reference
ChEMBL	CHEMBL307177
DrugBank	DB12574
FDA SRS	240Y4YO0TN
PubChem	127737
SureChEMBL	SCHEMBL30351

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PubChem

SureChEMBL


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

LY-295501

Structure

Physicochemical Descriptors

Cross References