DABUZALGRON


Synonyms	Dabuzalgron Ro 115-1240 Ro-115-1240
Status
Molecule Category	UNKNOWN
UNII	LGX4GZ74WO
EPA CompTox	DTXSID50176345


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

Structure


InChI Key	FOYWMEJSRSBQGB-UHFFFAOYSA-N
Smiles	Cc1c(OCC2=NCCN2)ccc(Cl)c1NS(C)(=O)=O
InChI	InChI=1S/C12H16ClN3O3S/c1-8-10(19-7-11-14-5-6-15-11)4-3-9(13)12(8)16-20(2,17)18/h3-4,16H,5-7H2,1-2H3,(H,14,15)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C12H16ClN3O3S
Molecular Weight	317.8
AlogP	1.4
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	79.79
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	20.0

Bioactivity

Mechanism of Action	Action	Reference
Alpha-1a adrenergic receptor partial agonist	PARTIAL AGONIST	PubMed


Protein: Alpha-1a adrenergic receptor Description: Alpha-1A adrenergic receptor Organism : Homo sapiens P35348 ENSG00000120907

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor	25	-	-	-	-

Assay Description	Organism	Bioactivity	Reference
Agonist activity at human cloned adrenergic alpha-1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR	Homo sapiens	25.0 nM

Cross References

Resources	Reference
ChEBI	142452
ChEMBL	CHEMBL257978
FDA SRS	LGX4GZ74WO
Guide to Pharmacology	3469
PubChem	216249
SureChEMBL	SCHEMBL5203336
ZINC	ZINC000049952320

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).