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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	JYMBDXKPGVARBH-UVTDQMKNSA-N
Smiles	CCCCCCC\C=C/c1nc2ccccc2c(OC(=O)C)c1C
InChI	InChI=1S/C21H27NO2/c1-4-5-6-7-8-9-10-14-19-16(2)21(24-17(3)23)18-13-11-12-15-20(18)22-19/h10-15H,4-9H2,1-3H3/b14-10-

InChI Key

JYMBDXKPGVARBH-UVTDQMKNSA-N

Smiles

CCCCCCC\C=C/c1nc2ccccc2c(OC(=O)C)c1C

InChI

InChI=1S/C21H27NO2/c1-4-5-6-7-8-9-10-14-19-16(2)21(24-17(3)23)18-13-11-12-15-20(18)22-19/h10-15H,4-9H2,1-3H3/b14-10-

Property Name	Value
Molecular Formula	C21H27NO2
Molecular Weight	325.44
AlogP	6.39
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	9.0
Polar Surface Area	39.19
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H27NO2

Molecular Weight

325.44

AlogP

6.39

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

9.0

Polar Surface Area

39.19

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

24.0

Resources	Reference
ChEMBL	CHEMBL2271248
SureChEMBL	SCHEMBL8134247

Resources

Reference

ChEMBL

CHEMBL2271248

SureChEMBL

SCHEMBL8134247


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

4-ACETOXY-3-METHYL-2-[1(Z)-1-NONENYL]-QUINOLINE

Structure

Physicochemical Descriptors

Cross References