EcoDrugPlus


Synonyms	Lucanthone
Status
Molecule Category	Free-form
UNII	FC6D57000M
EPA CompTox	DTXSID6023230

Synonyms

Lucanthone

Status

Molecule Category

Free-form

UNII

FC6D57000M

EPA CompTox

DTXSID6023230


InChI Key	FBQPGGIHOFZRGH-UHFFFAOYSA-N
Smiles	CCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12
InChI	InChI=1S/C20H24N2OS/c1-4-22(5-2)13-12-21-16-11-10-14(3)20-18(16)19(23)15-8-6-7-9-17(15)24-20/h6-11,21H,4-5,12-13H2,1-3H3

InChI Key

FBQPGGIHOFZRGH-UHFFFAOYSA-N

Smiles

CCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12

InChI

InChI=1S/C20H24N2OS/c1-4-22(5-2)13-12-21-16-11-10-14(3)20-18(16)19(23)15-8-6-7-9-17(15)24-20/h6-11,21H,4-5,12-13H2,1-3H3

Property Name	Value
Molecular Formula	C20H24N2OS
Molecular Weight	340.49
AlogP	4.48
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	32.34
Molecular species	BASE
Aromatic Rings	3.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H24N2OS

Molecular Weight

340.49

AlogP

4.48

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

32.34

Molecular species

BASE

Aromatic Rings

3.0

Heavy Atoms

24.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme	-	-	89	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	-	89	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

Resources	Reference
ChEBI	51052
ChEMBL	CHEMBL279014
DrugBank	DB04967
DrugCentral	1616
FDA SRS	FC6D57000M
Human Metabolome Database	HMDB0015607
KEGG	C11715
PharmGKB	PA164748783
PubChem	10180
SureChEMBL	SCHEMBL9156
ZINC	ZINC000003831012

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

FDA SRS

Human Metabolome Database

KEGG

PharmGKB

PubChem

SureChEMBL

ZINC

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

LUCANTHONE

Structure

Physicochemical Descriptors

Pharmacology

Cross References