EcoDrugPlus


Synonyms	NSC-722041 SQ-109 Sq-109 Sq109
Status
Molecule Category	Free-form
UNII	9AU7XUV31A

Synonyms

NSC-722041

SQ-109

Sq-109

Sq109

Status

Molecule Category

Free-form

UNII

9AU7XUV31A


InChI Key	JFIBVDBTCDTBRH-REZTVBANSA-N
Smiles	CC(C)=CCC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3
InChI	InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7+

InChI Key

JFIBVDBTCDTBRH-REZTVBANSA-N

Smiles

CC(C)=CCC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3

InChI

InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7+

Property Name	Value
Molecular Formula	C22H38N2
Molecular Weight	330.56
AlogP	4.68
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	24.06
Molecular species	BASE
Aromatic Rings	0.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C22H38N2

Molecular Weight

330.56

AlogP

4.68

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

24.06

Molecular species

BASE

Aromatic Rings

0.0

Heavy Atoms

24.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Transferase	-	-	-	360	-
Enzyme	-	-	-	360	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Transferase

360

Enzyme

360

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Escherichia coli	-	800	-	-	-
Homo sapiens	-	-	-	740	-
Leishmania mexicana	-	11	-	-	-
Staphylococcus aureus	-	-	-	360	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Escherichia coli

800

Homo sapiens

740

Leishmania mexicana

Staphylococcus aureus

360

Resources	Reference
ChEMBL	CHEMBL561057
DrugBank	DB05186
FDA SRS	9AU7XUV31A
Guide to Pharmacology	7997
SureChEMBL	SCHEMBL1780846
ZINC	ZINC000039959796

Resources

Reference

ChEMBL

CHEMBL561057

DrugBank

DB05186

FDA SRS

9AU7XUV31A

Guide to Pharmacology

7997

SureChEMBL

SCHEMBL1780846

ZINC

ZINC000039959796

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

SQ109

Structure

Physicochemical Descriptors

Pharmacology

Cross References