EcoDrugPlus


Synonyms	E7820 ER-68203-00
Status
Molecule Category	UNKNOWN
UNII	TVH5K7949N
EPA CompTox	DTXSID20183142

Synonyms

E7820

ER-68203-00

Status

Molecule Category

UNKNOWN

UNII

TVH5K7949N

EPA CompTox

DTXSID20183142


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


InChI Key	LWGUASZLXHYWIV-UHFFFAOYSA-N
Smiles	Cc1ccc(NS(=O)(=O)c2cccc(C#N)c2)c2[nH]cc(C#N)c12
InChI	InChI=1S/C17H12N4O2S/c1-11-5-6-15(17-16(11)13(9-19)10-20-17)21-24(22,23)14-4-2-3-12(7-14)8-18/h2-7,10,20-21H,1H3

InChI Key

LWGUASZLXHYWIV-UHFFFAOYSA-N

Smiles

Cc1ccc(NS(=O)(=O)c2cccc(C#N)c2)c2[nH]cc(C#N)c12

InChI

InChI=1S/C17H12N4O2S/c1-11-5-6-15(17-16(11)13(9-19)10-20-17)21-24(22,23)14-4-2-3-12(7-14)8-18/h2-7,10,20-21H,1H3

Property Name	Value
Molecular Formula	C17H12N4O2S
Molecular Weight	336.38
AlogP	3.02
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	109.54
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C17H12N4O2S

Molecular Weight

336.38

AlogP

3.02

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

109.54

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

24.0

Resources	Reference
ChEMBL	CHEMBL4297376
DrugBank	DB12505
FDA SRS	TVH5K7949N
PDB	O6M
PubChem	196970
SureChEMBL	SCHEMBL1581157
ZINC	ZINC000000008704

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PDB

PubChem

SureChEMBL

ZINC


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).

E-7820

Structure

Physicochemical Descriptors

Cross References