TRANS-N-(2-BENZHYDRYL-L,3-DIOXAN-5-YL)-N,N-DIMETHYIAMINE OXALATE


Molecule Category	Salt-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	FLCBTCZLMGSCRA-HPGRIBHPSA-N
Smiles	CN(C)[C@@H]1CO[C@H](OC1)C(c2ccccc2)c3ccccc3.OC(=O)C(=O)O
InChI	InChI=1S/C19H23NO2.C2H2O4/c1-20(2)17-13-21-19(22-14-17)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16;3-1(4)2(5)6/h3-12,17-19H,13-14H2,1-2H3;(H,3,4)(H,5,6)/t17-,19-;

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H25NO6
Molecular Weight	387.43
AlogP	3.23
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	21.7
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	22.0

Assay Description	Organism	Bioactivity
Selectivity ratio of pA2 for rabbit vas deferens M1 receptor to pA2 for guinea pig ileum M3 receptor	None	1.0
Selectivity ratio of pA2 for Cavia porcellus (guinea pig) ileum M3 receptor to pA2 for Cavia porcellus (guinea pig) left atria M2 receptor	Cavia porcellus	4.0
Selectivity ratio of pA2 for rabbit vas deferens M1 receptor to pA2 for guinea pig left atria M2 receptor	None	4.0
Antagonist activity at Cavia porcellus (guinea pig) ileum M3 receptor after 30 min	Cavia porcellus	371.54 nM
Antagonist activity at Cavia porcellus (guinea pig) left atria M2 receptor after 2 hr	Cavia porcellus	1584.89 nM
Antagonist activity at Oryctolagus cuniculus (rabbit) vas deferens M1 receptor after 1 hr	Oryctolagus cuniculus	389.05 nM
Antagonist activity at Oryctolagus cuniculus (rabbit) vas deferens M1 receptor after 1 hr	Oryctolagus cuniculus	389.05 nM
Antagonist activity at Cavia porcellus (guinea pig) left atria M2 receptor after 2 hr	Cavia porcellus	1584.89 nM
Antagonist activity at Cavia porcellus (guinea pig) ileum M3 receptor after 30 min	Cavia porcellus	371.54 nM
Selectivity ratio of pA2 for rabbit vas deferens M1 receptor to pA2 for guinea pig left atria M2 receptor	None	4.0
Selectivity ratio of pA2 for rabbit vas deferens M1 receptor to pA2 for guinea pig ileum M3 receptor	None	1.0
Selectivity ratio of pA2 for Cavia porcellus (guinea pig) ileum M3 receptor to pA2 for Cavia porcellus (guinea pig) left atria M2 receptor	Cavia porcellus	4.0

Cross References

Resources	Reference
ChEMBL	CHEMBL2261153

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).