Structure

InChI Key NZMOFYDMGFQZLS-UHFFFAOYSA-N
Smiles COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC.Cl.O.O
InChI
InChI=1S/C19H25N5O4.ClH.2H2O/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14;;;/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22);1H;2*1H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H30ClN5O6
Molecular Weight 459.93
AlogP 1.06
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 103.04
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 28.0

Pharmacology

Mechanism of Action Action Reference
Adrenergic receptor alpha-1 antagonist ANTAGONIST DailyMed

Target Conservation

Protein: Adrenergic receptor alpha-1

Description: Alpha-1D adrenergic receptor

Organism : Homo sapiens

P25100 ENSG00000171873
Protein: Adrenergic receptor alpha-1

Description: Alpha-1A adrenergic receptor

Organism : Homo sapiens

P35348 ENSG00000120907
Protein: Adrenergic receptor alpha-1

Description: Alpha-1B adrenergic receptor

Organism : Homo sapiens

P35368 ENSG00000170214

Cross References

Resources Reference
ChEBI 9446
ChEMBL CHEMBL3989562
FDA SRS D32S14F082
Guide to Pharmacology 7302
KEGG C07127
PubChem 63016
SureChEMBL SCHEMBL41544
ZINC ZINC01271441