BL-1021


Synonyms	Bl-1021
Status
Molecule Category	Mixture
UNII	7Q35V52Q2Z


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

Structure


InChI Key	DOIAVGICIXNFIH-UHFFFAOYSA-N
Smiles	CN(CCC=C1c2ccccc2CCc2ccccc21)C(=O)CCCN
InChI	InChI=1S/C23H28N2O/c1-25(23(26)13-6-16-24)17-7-12-22-20-10-4-2-8-18(20)14-15-19-9-3-5-11-21(19)22/h2-5,8-12H,6-7,13-17,24H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C23H28N2O
Molecular Weight	348.49
AlogP	3.8
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	46.33
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	26.0

Assay Description	Organism	Bioactivity
Displacement of [3H]muscimol from GABAA receptor in rat cerebral cortex	Rattus norvegicus	11.0 %
Displacement of [3H]CGP from human recombinant GABAB receptor expressed in human HEK 293 cells	Homo sapiens	-27.0 %
Displacement of [3H]GABA from non selective GABA receptor in rat cerebral cortex	Rattus norvegicus	6.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL490932
FDA SRS	7Q35V52Q2Z
PubChem	24898306
ChEMBL	CHEMBL1187120
FDA SRS	16226S07N3
PubChem	24898306
SureChEMBL	SCHEMBL12074796
ZINC	ZINC000040423537

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).