EcoDrugPlus


Synonyms	Sepantronium cation Sepantronium ion
Status
Molecule Category	UNKNOWN
UNII	UZ77T1VFBM
EPA CompTox	DTXSID70226316

Synonyms

Sepantronium cation

Sepantronium ion

Status

Molecule Category

UNKNOWN

UNII

UZ77T1VFBM

EPA CompTox

DTXSID70226316


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


InChI Key	OTSOOHRUMBRSHZ-UHFFFAOYSA-N
Smiles	COCC[n+]1c2c(n(Cc3cnccn3)c1C)C(=O)c1ccccc1C2=O
InChI	InChI=1S/C20H19N4O3/c1-13-23(9-10-27-2)17-18(24(13)12-14-11-21-7-8-22-14)20(26)16-6-4-3-5-15(16)19(17)25/h3-8,11H,9-10,12H2,1-2H3/q+1

InChI Key

OTSOOHRUMBRSHZ-UHFFFAOYSA-N

Smiles

COCC[n+]1c2c(n(Cc3cnccn3)c1C)C(=O)c1ccccc1C2=O

InChI

InChI=1S/C20H19N4O3/c1-13-23(9-10-27-2)17-18(24(13)12-14-11-21-7-8-22-14)20(26)16-6-4-3-5-15(16)19(17)25/h3-8,11H,9-10,12H2,1-2H3/q+1

Property Name	Value
Molecular Formula	C20H19N4O3+
Molecular Weight	363.4
AlogP	1.34
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	5.0
Polar Surface Area	77.96
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C20H19N4O3+

Molecular Weight

363.4

AlogP

1.34

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

5.0

Polar Surface Area

77.96

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

27.0

Resources	Reference
ChEBI	94552
ChEMBL	CHEMBL2110734
FDA SRS	UZ77T1VFBM
PDB	GXU
PubChem	10126189
SureChEMBL	SCHEMBL2814857
ZINC	ZINC000001908550

Resources

Reference

ChEBI

ChEMBL

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).

SEPANTRONIUM

Structure

Physicochemical Descriptors

Cross References