EcoDrugPlus


Synonyms	BAY 1500 BAY-1500 Baycaron Mefruside
Status
Molecule Category	Free-form
ATC	C03BA05
UNII	X1NS9SNS92
EPA CompTox	DTXSID0048844

Synonyms

BAY 1500

BAY-1500

Baycaron

Mefruside

Status

Molecule Category

Free-form

ATC

C03BA05

UNII

X1NS9SNS92

EPA CompTox

DTXSID0048844


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


InChI Key	SMNOERSLNYGGOU-UHFFFAOYSA-N
Smiles	CN(CC1(C)CCCO1)S(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChI	InChI=1S/C13H19ClN2O5S2/c1-13(6-3-7-21-13)9-16(2)23(19,20)10-4-5-11(14)12(8-10)22(15,17)18/h4-5,8H,3,6-7,9H2,1-2H3,(H2,15,17,18)

InChI Key

SMNOERSLNYGGOU-UHFFFAOYSA-N

Smiles

CN(CC1(C)CCCO1)S(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1

InChI

InChI=1S/C13H19ClN2O5S2/c1-13(6-3-7-21-13)9-16(2)23(19,20)10-4-5-11(14)12(8-10)22(15,17)18/h4-5,8H,3,6-7,9H2,1-2H3,(H2,15,17,18)

Property Name	Value
Molecular Formula	C13H19ClN2O5S2
Molecular Weight	382.89
AlogP	1.18
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	106.77
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C13H19ClN2O5S2

Molecular Weight

382.89

AlogP

1.18

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

106.77

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

23.0

Resources	Reference
ChEBI	31809
ChEMBL	CHEMBL2105131
DrugBank	DB13405
DrugCentral	1666
FDA SRS	X1NS9SNS92
PubChem	4047
SureChEMBL	SCHEMBL49118

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

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).

MEFRUSIDE

Structure

Physicochemical Descriptors

Cross References