6-[2-Hydroxy-3-(naphthalen-1-yloxy)-propylamino]-heptanoic acid (4-trifluoromethyl-phenyl)-amide

ID: ALA70840

Chembl Id: CHEMBL70840

PubChem CID: 14485428

Max Phase: Preclinical

Molecular Formula: C27H31F3N2O3

Molecular Weight: 488.55

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(CCCCC(=O)Nc1ccc(C(F)(F)F)cc1)NCC(O)COc1cccc2ccccc12

Standard InChI:  InChI=1S/C27H31F3N2O3/c1-19(7-2-5-12-26(34)32-22-15-13-21(14-16-22)27(28,29)30)31-17-23(33)18-35-25-11-6-9-20-8-3-4-10-24(20)25/h3-4,6,8-11,13-16,19,23,31,33H,2,5,7,12,17-18H2,1H3,(H,32,34)

Standard InChI Key:  MZPZPLOHGVBKAT-UHFFFAOYSA-N

Associated Targets(non-human)

Adrb2 Beta-2 adrenergic receptor (44 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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

Calculated Properties

Molecular Weight: 488.55Molecular Weight (Monoisotopic): 488.2287AlogP: 5.78#Rotatable Bonds: 12
Polar Surface Area: 70.59Molecular Species: BASEHBA: 4HBD: 3
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.82CX Basic pKa: 9.84CX LogP: 5.43CX LogD: 3.05
Aromatic Rings: 3Heavy Atoms: 35QED Weighted: 0.28Np Likeness Score: -0.85

References

1. Leftheris K, Goodman M..  (1990)  Synthesis and beta-adrenergic antagonist activity of stereoisomeric practolol and propranolol derivatives.,  33  (1): [PMID:1967313] [10.1021/jm00163a036]

Source