EcoDrugPlus


Synonyms	Alagebrium Alagebrium cation Alagebrium ion
Status
Molecule Category	UNKNOWN
UNII	DGH49JXB1F
EPA CompTox	DTXSID00192550

Synonyms

Alagebrium

Alagebrium cation

Alagebrium ion

Status

Molecule Category

UNKNOWN

UNII

DGH49JXB1F

EPA CompTox

DTXSID00192550


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


InChI Key	LYLFQLCLUXOFOL-UHFFFAOYSA-N
Smiles	Cc1sc[n+](CC(=O)c2ccccc2)c1C
InChI	InChI=1S/C13H14NOS/c1-10-11(2)16-9-14(10)8-13(15)12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3/q+1

InChI Key

LYLFQLCLUXOFOL-UHFFFAOYSA-N

Smiles

Cc1sc[n+](CC(=O)c2ccccc2)c1C

InChI

InChI=1S/C13H14NOS/c1-10-11(2)16-9-14(10)8-13(15)12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3/q+1

Property Name	Value
Molecular Formula	C13H14NOS+
Molecular Weight	232.33
AlogP	2.54
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	20.95
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H14NOS+

Molecular Weight

232.33

AlogP

2.54

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

3.0

Polar Surface Area

20.95

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

16.0

Resources	Reference
ChEMBL	CHEMBL2111081
DrugBank	DB12497
FDA SRS	DGH49JXB1F
PubChem	216305
SureChEMBL	SCHEMBL1820212
ZINC	ZINC000003916477

Resources

Reference

ChEMBL

DrugBank

FDA SRS

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).

ALAGEBRIUM

Structure

Physicochemical Descriptors

Cross References