DA-6886


Synonyms	Da-6886
Status
Molecule Category	UNKNOWN
UNII	J6388YJ4YR


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

Structure


InChI Key	AULLTYAISZREAX-UHFFFAOYSA-N
Smiles	COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCn2ccnn2)CC1
InChI	InChI=1S/C19H27ClN6O2/c1-28-18-12-17(21)16(20)11-15(18)19(27)22-13-14-3-8-25(9-4-14)6-2-7-26-10-5-23-24-26/h5,10-12,14H,2-4,6-9,13,21H2,1H3,(H,22,27)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C19H27ClN6O2
Molecular Weight	406.92
AlogP	2.05
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	98.3
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	28.0

Assay Description	Organism	Bioactivity	Reference
Binding Assay: The binding affinity of the compounds for a human 5-HT4 receptor was assayed according to the method as disclosed in the literature [Wyngaert et al., Journal of Neurochemistry, (1997) 69, 1810-1819]. For this purpose, COS-7 cells expressing the human 5-HT4 receptor were constructed and homogenized to obtain membrane homogenates which were then used in binding assay experiments. For the binding assay, the membrane homogenates were respectively mixed and incubated with different concentrations of test materials and [H3]-GR113808 (Amersham Biosciences). The concentrations of the individual test materials were set to 4 uM, 1 uM, 0.25 uM, and 0.0625 uM, respectively, and the concentration of [H3]-GR113808 was set to 0.595 nM. After the incubation was completed, the reaction products were collected in GF/B glass fiber filters using a Packard cell harvester, and the bound radioactivity was then determined using a liquid cell scintillation counter (Packard TopCount NXT).	None	0.067 nM

Related Entries

Cross References

Resources	Reference
ChEMBL	CHEMBL3950712
DrugBank	DB12853
FDA SRS	J6388YJ4YR
PubChem	54575171
SureChEMBL	SCHEMBL726214

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).