ID: ALA4460095

Max Phase: Preclinical

Molecular Formula: C26H33N3O4

Molecular Weight: 451.57

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  CC(C)CCC(=O)Nc1cccc(CCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1

Standard InChI:  InChI=1S/C26H33N3O4/c1-17(2)8-12-24(32)28-19-7-3-5-18(15-19)6-4-14-27-16-23(31)20-9-11-22(30)26-21(20)10-13-25(33)29-26/h3,5,7,9-11,13,15,17,23,27,30-31H,4,6,8,12,14,16H2,1-2H3,(H,28,32)(H,29,33)

Standard InChI Key:  PQYHRVMMOHBIOO-UHFFFAOYSA-N

Associated Targets(Human)

Beta-1 adrenergic receptor 6630 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Beta-2 adrenergic receptor 11824 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 451.57Molecular Weight (Monoisotopic): 451.2471AlogP: 3.86#Rotatable Bonds: 11
Polar Surface Area: 114.45Molecular Species: BASEHBA: 5HBD: 5
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 5#RO5 Violations (Lipinski): 0
CX Acidic pKa: 8.51CX Basic pKa: 9.75CX LogP: 2.79CX LogD: 1.84
Aromatic Rings: 3Heavy Atoms: 33QED Weighted: 0.28Np Likeness Score: -0.21

References

1. Xing G, Pan L, Yi C, Li X, Ge X, Zhao Y, Liu Y, Li J, Woo A, Lin B, Zhang Y, Cheng M..  (2019)  Design, synthesis and biological evaluation of 5-(2-amino-1-hydroxyethyl)-8-hydroxyquinolin-2(1H)-one derivatives as potent β2-adrenoceptor agonists.,  27  (12): [PMID:30392952] [10.1016/j.bmc.2018.10.043]

Source