EcoDrugPlus


Synonyms	DM1157 Dm-1157 Dm1157 PL-69 PL69
Status
Molecule Category	Free-form
UNII	6X58GJ0RMS

Synonyms

DM1157

Dm-1157

Dm1157

PL-69

PL69

Status

Molecule Category

Free-form

UNII

6X58GJ0RMS


InChI Key	QRCZXFIANKOFOR-UHFFFAOYSA-N
Smiles	Clc1ccc2c(NCCCN3CCC(NC(c4ccccn4)c4ccccn4)CC3)ccnc2c1
InChI	InChI=1S/C28H31ClN6/c29-21-8-9-23-24(10-16-33-27(23)20-21)30-15-5-17-35-18-11-22(12-19-35)34-28(25-6-1-3-13-31-25)26-7-2-4-14-32-26/h1-4,6-10,13-14,16,20,22,28,34H,5,11-12,15,17-19H2,(H,30,33)

InChI Key

QRCZXFIANKOFOR-UHFFFAOYSA-N

Smiles

Clc1ccc2c(NCCCN3CCC(NC(c4ccccn4)c4ccccn4)CC3)ccnc2c1

InChI

InChI=1S/C28H31ClN6/c29-21-8-9-23-24(10-16-33-27(23)20-21)30-15-5-17-35-18-11-22(12-19-35)34-28(25-6-1-3-13-31-25)26-7-2-4-14-32-26/h1-4,6-10,13-14,16,20,22,28,34H,5,11-12,15,17-19H2,(H,30,33)

Property Name	Value
Molecular Formula	C28H31ClN6
Molecular Weight	487.05
AlogP	5.32
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	65.97
Molecular species	BASE
Aromatic Rings	4.0
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C28H31ClN6

Molecular Weight

487.05

AlogP

5.32

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

65.97

Molecular species

BASE

Aromatic Rings

4.0

Heavy Atoms

35.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Plasmodium falciparum D6	-	0.9	-	-	-
Plasmodium falciparum Dd2	-	1.6	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Plasmodium falciparum D6

0.9

Plasmodium falciparum Dd2

1.6

Resources	Reference
ChEMBL	CHEMBL1254709
FDA SRS	6X58GJ0RMS
PubChem	25208163
ZINC	ZINC000043205091

Resources

Reference

ChEMBL

FDA SRS

PubChem

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

DM-1157

Structure

Physicochemical Descriptors

Pharmacology

Cross References