5-NITRO-2-PHENYLPROPYLAMINOBENZOIC ACID [NPPB]

/static/temp/default.svg

Search structure


UNII	3A35O9G3YZ
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	WBSMIPAMAXNXFS-UHFFFAOYSA-N
Smiles	OC(=O)c1cc(ccc1NCCCc2ccccc2)[N+](=O)[O-]
InChI	InChI=1S/C16H16N2O4/c19-16(20)14-11-13(18(21)22)8-9-15(14)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17H,4,7,10H2,(H,19,20)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H16N2O4
Molecular Weight	300.31
AlogP	3.52
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	95.15
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	22.0

Assay Description	Organism	Bioactivity	Reference
Inhibition of voltage-gated calcium channel in Caenorhabditis elegans N2 Bristol assessed as increase in pharyngeal musle contraction frequency at 50 mg/l after 6 hr relative to control	Caenorhabditis elegans	None
Inhibition of voltage-gated calcium channel in Caenorhabditis elegans N2 Bristol assessed as increase in pharyngeal musle contraction frequency at 50 mg/l after 1 hr relative to control	Caenorhabditis elegans	20.0 %
Ovicidal activity against Meloidogyne incognita (root-knot nematode) eggs after 168 hr	Meloidogyne incognita	34.08 ug.mL-1
Ovicidal activity against Meloidogyne incognita (root-knot nematode) eggs after 120 hr	Meloidogyne incognita	46.54 ug.mL-1
Ovicidal activity against Meloidogyne incognita (root-knot nematode) eggs assessed as inhibition of egg hatching at 40 mg/l after 120 hr relative to control	Meloidogyne incognita	50.0 %
Ovicidal activity against Meloidogyne incognita (root-knot nematode) eggs assessed as inhibition of egg hatching at 40 mg/l after 24 to 72 hr relative to control	Meloidogyne incognita	50.0 %
Inhibition of CECLC-3 in Caenorhabditis elegans oocyte membrane at 100 uM	Caenorhabditis elegans	90.0 %
Nematicidal activity against J3 juveniles of Heterorhabditis bacteriophora assessed as mortality at 200 mg/l after 168 hr relative to control	Heterorhabditis bacteriophora	15.0 %
Nematicidal activity against J2 juveniles of Meloidogyne incognita (root-knot nematode) after 168 hr relative to control	Meloidogyne incognita	5.27 ug.mL-1
Nematicidal activity against J2 juveniles of Meloidogyne incognita (root-knot nematode) after 120 hr relative to control	Meloidogyne incognita	8.09 ug.mL-1
Nematicidal activity against J2 juveniles of Meloidogyne incognita (root-knot nematode) after 72 hr relative to control	Meloidogyne incognita	20.1 ug.mL-1
Nematicidal activity against J2 juveniles of Meloidogyne incognita (root-knot nematode) assessed as mortality at 40 mg/l after 48 hr relative to control	Meloidogyne incognita	50.0 %
Nematicidal activity against adult Caenorhabditis elegans N2 Bristol after 168 hr	Caenorhabditis elegans	4.56 ug.mL-1
Nematicidal activity against adult Caenorhabditis elegans N2 Bristol after 120 hr	Caenorhabditis elegans	7.44 ug.mL-1
Nematicidal activity against adult Caenorhabditis elegans N2 Bristol after 48 hr	Caenorhabditis elegans	38.4 ug.mL-1
Nematicidal activity against adult Caenorhabditis elegans N2 Bristol after 72 hr	Caenorhabditis elegans	15.87 ug.mL-1
Nematicidal activity against adult Caenorhabditis elegans N2 Bristol assessed as mortality at 40 mg/l after 24 hr relative to control	Caenorhabditis elegans	50.0 %
Nematicidal activity against adult Caenorhabditis elegans N2 Bristol assessed as mortality at 40 mg/l after 120 hr relative to control	Caenorhabditis elegans	100.0 %
Nematicidal activity against adult Caenorhabditis elegans N2 Bristol assessed as mortality at 40 mg/l after 48 hr relative to control	Caenorhabditis elegans	50.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL1256759
FDA SRS	3A35O9G3YZ
PDB	7TH
SureChEMBL	SCHEMBL159244

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).