WAY-100,635


Synonyms	WAY-100635
Molecule Category	Free-form
UNII	71IH826FEG
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	SBPRIAGPYFYCRT-UHFFFAOYSA-N
Smiles	COc1ccccc1N2CCN(CCN(C(=O)C3CCCCC3)c4ccccn4)CC2
InChI	InChI=1S/C25H34N4O2/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C25H34N4O2
Molecular Weight	422.56
AlogP	4.42
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	7.0
Polar Surface Area	48.91
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	31.0

Assay Description	Organism	Bioactivity
Postsynaptic antagonist activity at 5HT1A receptor in Rattus norvegicus Wistar (rat) assessed as inhibition of 8-OH-DPAT-induced lower lip retraction at 0.1 mg/kg, sc administered 45 min prior to 8-OH-DPAT-challenge measured after 15 min	Rattus norvegicus	None
Presynaptic antagonist activity at 5HT1A receptor in Rattus norvegicus Wistar (rat) assessed as change in rectal temperature at 0.1 mg/kg, sc measured after 120 min (Rvb = 0.0 +/- 0.1 degC)	Rattus norvegicus	0.2 degrees C
Presynaptic antagonist activity at 5HT1A receptor in Rattus norvegicus Wistar (rat) assessed as change in rectal temperature at 0.1 mg/kg, sc measured after 90 min (Rvb = -0.2 +/- 0.1 degC)	Rattus norvegicus	0.1 degrees C
Presynaptic antagonist activity at 5HT1A receptor in Rattus norvegicus Wistar (rat) assessed as change in rectal temperature at 0.1 mg/kg, sc measured after 60 min (Rvb = 0.0 +/- 0.1 degC)	Rattus norvegicus	0.2 degrees C
Antagonist activity at 5HT1A receptor in Rattus norvegicus Wistar (rat) assessed as change in rectal temperature at 0.1 mg/kg, sc measured after 30 min (Rvb = -0.1 +/- 0.1 degC)	Rattus norvegicus	0.2 degrees C

Cross References

Resources	Reference
ChEMBL	CHEMBL31354
FDA SRS	71IH826FEG
PubChem	5684
SureChEMBL	SCHEMBL84178
ZINC	ZINC52541473

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).