[5-(1H-IMIDAZOL-4-YL)-5,6,7,8-TETRAHYDRO-NAPHTHALEN-1-YL]-CARBAMIC ACID METHYL ESTER


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

Structure


InChI Key	QBGRLRJVZIAFPH-UHFFFAOYSA-N
Smiles	COC(=O)Nc1cccc2C(CCCc12)c3c[nH]cn3
InChI	InChI=1S/C15H17N3O2/c1-20-15(19)18-13-7-3-4-10-11(13)5-2-6-12(10)14-8-16-9-17-14/h3-4,7-9,12H,2,5-6H2,1H3,(H,16,17)(H,18,19)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H17N3O2
Molecular Weight	271.31
AlogP	2.5
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	67.01
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	20.0

Assay Description	Organism	Bioactivity
Agonist activity at alpha1B adrenoreceptor in Rattus norvegicus (rat) spleen	Rattus norvegicus	None
Binding affinity to Rattus norvegicus (rat) alpha1D adrenoreceptor by radioligand displacement assay	Rattus norvegicus	3019.95 nM
Agonist activity at alpha1A adrenoreceptor in Oryctolagus cuniculus (rabbit) urethra	Oryctolagus cuniculus	None
Binding affinity to alpha1A adrenoreceptor in Rattus norvegicus (rat) submaxillary gland by radioligand displacement assay	Rattus norvegicus	91.2 nM
Binding affinity to Cricetinae (hamster) alpha1B adrenoreceptor by radioligand displacement assay	Cricetinae	10000.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL109827
PubChem	9900133
SureChEMBL	SCHEMBL7098265

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).