PHENANTHROLINE

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Search structure


Synonyms	1,10-Phenanthroline
UNII	W4X6ZO7939
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	DGEZNRSVGBDHLK-UHFFFAOYSA-N
Smiles	c1cnc2c(c1)ccc3cccnc23
InChI	InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C12H8N2
Molecular Weight	180.21
AlogP	2.2
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	0.0
Polar Surface Area	25.78
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	14.0

Assay Description	Organism	Bioactivity	Reference
Inhibition of Bacillus thermoproteolyticus thermolysin after 15 min	Bacillus thermoproteolyticus	360000.0 nM
Inhibition of Clostridium histolyticum collagenase after 15 min	Clostridium histolyticum	185000.0 nM
Inhibition of Bos taurus (bovine) pancrease carboxypeptidase A after 15 min	Bos taurus	422000.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL415879
FDA SRS	W4X6ZO7939
PDB	PHN
PubChem	1318
SureChEMBL	SCHEMBL8312
ZINC	ZINC00164363

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).