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	HECAWZFPXYNICY-UHFFFAOYSA-N
Smiles	COc1ccccc1CN2CCC(CC2)C3CCN(CCCCCCCCN4CCC(CC4)C5CCN(Cc6ccccc6OC)CC5)CC3
InChI	InChI=1S/C44H70N4O2/c1-49-43-15-9-7-13-41(43)35-47-31-21-39(22-32-47)37-17-27-45(28-18-37)25-11-5-3-4-6-12-26-46-29-19-38(20-30-46)40-23-33-48(34-24-40)36-42-14-8-10-16-44(42)50-2/h7-10,13-16,37-40H,3-6,11-12,17-36H2,1-2H3

InChI Key

HECAWZFPXYNICY-UHFFFAOYSA-N

Smiles

COc1ccccc1CN2CCC(CC2)C3CCN(CCCCCCCCN4CCC(CC4)C5CCN(Cc6ccccc6OC)CC5)CC3

InChI

InChI=1S/C44H70N4O2/c1-49-43-15-9-7-13-41(43)35-47-31-21-39(22-32-47)37-17-27-45(28-18-37)25-11-5-3-4-6-12-26-46-29-19-38(20-30-46)40-23-33-48(34-24-40)36-42-14-8-10-16-44(42)50-2/h7-10,13-16,37-40H,3-6,11-12,17-36H2,1-2H3

Property Name	Value
Molecular Formula	C44H70N4O2
Molecular Weight	687.05
AlogP	8.81
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	17.0
Polar Surface Area	31.42
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	50.0

Property Name

Value

Molecular Formula

C44H70N4O2

Molecular Weight

687.05

AlogP

8.81

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

17.0

Polar Surface Area

31.42

Molecular species

BASE

Aromatic Rings

2.0

Heavy Atoms

50.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Cavia porcellus	0.2-0.331	-	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Cavia porcellus

0.2-0.331

Resources	Reference
ChEMBL	CHEMBL127273
PubChem	10963509

Resources

Reference

ChEMBL

CHEMBL127273

PubChem

10963509

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

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Physicochemical Descriptors

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