EcoDrugPlus


Molecule Category	Free-form
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Molecule Category

Free-form

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	GFDIGDWACCJVOI-UHFFFAOYSA-N
Smiles	NC(=N)c1ccc(cc1)N2CCN(CC2)c3ccc(cc3)C(=N)N
InChI	InChI=1S/C18H22N6/c19-17(20)13-1-5-15(6-2-13)23-9-11-24(12-10-23)16-7-3-14(4-8-16)18(21)22/h1-8H,9-12H2,(H3,19,20)(H3,21,22)

InChI Key

GFDIGDWACCJVOI-UHFFFAOYSA-N

Smiles

NC(=N)c1ccc(cc1)N2CCN(CC2)c3ccc(cc3)C(=N)N

InChI

InChI=1S/C18H22N6/c19-17(20)13-1-5-15(6-2-13)23-9-11-24(12-10-23)16-7-3-14(4-8-16)18(21)22/h1-8H,9-12H2,(H3,19,20)(H3,21,22)

Property Name	Value
Molecular Formula	C18H22N6
Molecular Weight	322.41
AlogP	1.74
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	106.22
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C18H22N6

Molecular Weight

322.41

AlogP

1.74

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

106.22

Molecular species

BASE

Aromatic Rings

2.0

Heavy Atoms

24.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Pneumocystis carinii	-	2600	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Pneumocystis carinii

2600

Resources	Reference
ChEMBL	CHEMBL9126
PubChem	480183
SureChEMBL	SCHEMBL2403330

Resources

Reference

ChEMBL

CHEMBL9126

PubChem

480183

SureChEMBL

SCHEMBL2403330

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

PIPERAZINE-N1,N4-BIS-BENZAMIDINE

Structure

Physicochemical Descriptors

Pharmacology

Cross References