1-PHENYL-9H-BETA-CARBOLINE-3-CARBOXYLIC ACID METHYL ESTER


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

Structure


InChI Key	SPYRHCLAUAASCR-UHFFFAOYSA-N
Smiles	COC(=O)c1cc2c3ccccc3[nH]c2c(n1)c4ccccc4
InChI	InChI=1S/C19H14N2O2/c1-23-19(22)16-11-14-13-9-5-6-10-15(13)20-18(14)17(21-16)12-7-3-2-4-8-12/h2-11,20H,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C19H14N2O2
Molecular Weight	302.33
AlogP	4.4
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	54.98
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	23.0

Assay Description	Organism	Bioactivity
Insecticidal activity against Lipaphis erysimi (mustard aphids) assessed as mortality at 200 mg/L after 48 hr	Lipaphis erysimi	75.76 %
Insecticidal activity against Lipaphis erysimi (mustard aphids) assessed as increase in mortality after 48 hr	Lipaphis erysimi	418.63 mg/L	Insecticidal activity against Lipaphis erysimi (mustard aphids) assessed as increase in mortality after 48 hr	Lipaphis erysimi	68.05 ug.mL-1
Insecticidal activity against Lipaphis erysimi (mustard aphids) assessed as mortality at 50 mg/L after 24 hr	Lipaphis erysimi	15.32 %
Insecticidal activity against fourth-instar larval stage of Culex quinquefasciatus assessed as increase in mortality after 24 hr	Culex quinquefasciatus	295.13 mg/L	Insecticidal activity against fourth-instar larval stage of Culex quinquefasciatus assessed as increase in mortality after 24 hr	Culex quinquefasciatus	23.98 ug.mL-1
Insecticidal activity against fourth-instar larval stage of Culex quinquefasciatus assessed as mortality at 100 mg/L after 24 hr	Culex quinquefasciatus	80.49 %
Insecticidal activity against fourth-instar larval stage of Culex quinquefasciatus assessed as increase in mortality at 50 mg/L after 24 hr	Culex quinquefasciatus	None
Insecticidal activity against fourth-instar larval stage of Culex quinquefasciatus assessed as increase in mortality after 2 to 24 hr	Culex quinquefasciatus	None
Insecticidal activity against fourth-instar larval stage of Culex quinquefasciatus assessed as mortality at 1 mg/L after 24 hr	Culex quinquefasciatus	34.85 %

Cross References

Resources	Reference
ChEMBL	CHEMBL273491
PubChem	5421897
SureChEMBL	SCHEMBL2214470
ZINC	ZINC05910205

CONTENTS


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).