EcoDrugPlus


Synonyms	Enecadin
Status
Molecule Category	UNKNOWN
UNII	VR034VW8OG

Synonyms

Enecadin

Status

Molecule Category

UNKNOWN

UNII

VR034VW8OG


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


InChI Key	SZSHJTJCJOWMHM-UHFFFAOYSA-N
Smiles	Cc1nc(OCCCCCN2CCCCC2)cc(-c2ccc(F)cc2)n1
InChI	InChI=1S/C21H28FN3O/c1-17-23-20(18-8-10-19(22)11-9-18)16-21(24-17)26-15-7-3-6-14-25-12-4-2-5-13-25/h8-11,16H,2-7,12-15H2,1H3

InChI Key

SZSHJTJCJOWMHM-UHFFFAOYSA-N

Smiles

Cc1nc(OCCCCCN2CCCCC2)cc(-c2ccc(F)cc2)n1

InChI

InChI=1S/C21H28FN3O/c1-17-23-20(18-8-10-19(22)11-9-18)16-21(24-17)26-15-7-3-6-14-25-12-4-2-5-13-25/h8-11,16H,2-7,12-15H2,1H3

Property Name	Value
Molecular Formula	C21H28FN3O
Molecular Weight	357.47
AlogP	4.63
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	8.0
Polar Surface Area	38.25
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C21H28FN3O

Molecular Weight

357.47

AlogP

4.63

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

8.0

Polar Surface Area

38.25

Molecular species

BASE

Aromatic Rings

2.0

Heavy Atoms

26.0

Resources	Reference
ChEMBL	CHEMBL29404
DrugBank	DB13032
FDA SRS	VR034VW8OG
PubChem	6433114
SureChEMBL	SCHEMBL678822

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).

ENECADIN

Structure

Physicochemical Descriptors

Cross References