1-(4-fluorophenyl)ethanone O-3-(tert-butylamino)-2-hydroxypropyl oxime hydrochloride

ID: ALA3276790

Chembl Id: CHEMBL3276790

PubChem CID: 12380529

Max Phase: Preclinical

Molecular Formula: C15H24ClFN2O2

Molecular Weight: 282.36

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  C/C(=N\OCC(O)CNC(C)(C)C)c1ccc(F)cc1.Cl

Standard InChI:  InChI=1S/C15H23FN2O2.ClH/c1-11(12-5-7-13(16)8-6-12)18-20-10-14(19)9-17-15(2,3)4;/h5-8,14,17,19H,9-10H2,1-4H3;1H/b18-11+;

Standard InChI Key:  NUMBHLJSYLKSIS-NWBUNABESA-N

Associated Targets(non-human)

ADRB1 Beta-1 adrenergic receptor (895 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Adrb2 Beta-2 adrenergic receptor (1382 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: 282.36Molecular Weight (Monoisotopic): 282.1744AlogP: 2.32#Rotatable Bonds: 6
Polar Surface Area: 53.85Molecular Species: BASEHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 9.96CX LogP: 2.12CX LogD: -0.36
Aromatic Rings: 1Heavy Atoms: 20QED Weighted: 0.62Np Likeness Score: -1.03

References

1. Leclerc G, Mann A, Wermuth CG, Bieth N, Schwartz J..  (1977)  Synthesis and beta-adrenergic blocking activity of a novel class of aromatic oxime ethers.,  20  (12): [PMID:22751] [10.1021/jm00222a023]

Source