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	WYSWBAFAVAIVFM-UHFFFAOYSA-N
Smiles	COC(=O)C1=CC2C(C=C1)N=C3N(C)c4ccccc4C(=C23)N5CCCN(C)CC5
InChI	InChI=1S/C24H28N4O2/c1-26-11-6-12-28(14-13-26)22-17-7-4-5-8-20(17)27(2)23-21(22)18-15-16(24(29)30-3)9-10-19(18)25-23/h4-5,7-10,15,18-19H,6,11-14H2,1-3H3

InChI Key

WYSWBAFAVAIVFM-UHFFFAOYSA-N

Smiles

COC(=O)C1=CC2C(C=C1)N=C3N(C)c4ccccc4C(=C23)N5CCCN(C)CC5

InChI

InChI=1S/C24H28N4O2/c1-26-11-6-12-28(14-13-26)22-17-7-4-5-8-20(17)27(2)23-21(22)18-15-16(24(29)30-3)9-10-19(18)25-23/h4-5,7-10,15,18-19H,6,11-14H2,1-3H3

Property Name	Value
Molecular Formula	C24H28N4O2
Molecular Weight	404.5
AlogP	1.91
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	3.0
Polar Surface Area	48.38
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C24H28N4O2

Molecular Weight

404.5

AlogP

1.91

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

3.0

Polar Surface Area

48.38

Molecular species

BASE

Aromatic Rings

1.0

Heavy Atoms

30.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	127-3390	-	-	-
Mus musculus	-	8210	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

127-3390

Mus musculus

8210

Resources	Reference
ChEMBL	CHEMBL2297936
PubChem	76324161

Resources

Reference

ChEMBL

CHEMBL2297936

PubChem

76324161

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...

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Last update: Monday, 3 November 2025

METHYL 5-METHYL-11-(4-METHYL-1,4-DIAZEPAN-1-YL)-5HINDOLO[2,3-B]QUINOLINE-9-CARBOXYLATE

Structure

Physicochemical Descriptors

Pharmacology

Cross References