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	DQEWVEDDMGKPDM-MDZDMXLPSA-N
Smiles	CC(C)(C)NC(=O)\C=C\c1ccccc1
InChI	InChI=1S/C13H17NO/c1-13(2,3)14-12(15)10-9-11-7-5-4-6-8-11/h4-10H,1-3H3,(H,14,15)/b10-9+

InChI Key

DQEWVEDDMGKPDM-MDZDMXLPSA-N

Smiles

CC(C)(C)NC(=O)\C=C\c1ccccc1

InChI

InChI=1S/C13H17NO/c1-13(2,3)14-12(15)10-9-11-7-5-4-6-8-11/h4-10H,1-3H3,(H,14,15)/b10-9+

Property Name	Value
Molecular Formula	C13H17NO
Molecular Weight	203.28
AlogP	2.44
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	29.1
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H17NO

Molecular Weight

203.28

AlogP

2.44

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

29.1

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

15.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family	-	29850	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family

29850

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	11130-29850	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

11130-29850

Resources	Reference
ChEMBL	CHEMBL2283259
PubChem	5371857
SureChEMBL	SCHEMBL6745322
ZINC	ZINC03161299

Resources

Reference

ChEMBL

PubChem

SureChEMBL

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

N-TERT-BUTYLCINNAMAMIDE

Structure

Physicochemical Descriptors

Pharmacology

Cross References