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1-(4-hydroxyphenyl)ethanone O-3-(tert-butylamino)-2-hydroxypropyl oxime nitrate maleate

ID: ALA3276794

PubChem CID: 136504196

Max Phase: Preclinical

Molecular Formula: C15H25N3O6

Molecular Weight: 280.37

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  C/C(=N\OCC(O)CNC(C)(C)C)c1ccc(O)cc1.O=[N+]([O-])O

Standard InChI:  InChI=1S/C15H24N2O3.HNO3/c1-11(12-5-7-13(18)8-6-12)17-20-10-14(19)9-16-15(2,3)4;2-1(3)4/h5-8,14,16,18-19H,9-10H2,1-4H3;(H,2,3,4)/b17-11+;

Standard InChI Key:  HFALICVKXSYYDL-SJDTYFKWSA-N

Molfile:  

     RDKit          2D

 24 23  0  0  0  0  0  0  0  0999 V2000
    7.7210  -20.6609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139  -21.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139  -19.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5393  -20.6609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198  -22.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5398  -22.5659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523  -22.1467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9716  -22.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6815  -22.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4042  -22.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6758  -21.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1148  -22.1260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8345  -22.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5426  -22.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8410  -23.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5271  -22.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8139  -21.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076  -22.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924  -22.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807  -22.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861  -23.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4092  -23.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181  -23.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256  -23.8270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  5 17  1  0
  5 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
M  CHG  2   1   1   2  -1
M  END

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

Biocomponents

Calculated Properties

Molecular Weight: 280.37Molecular Weight (Monoisotopic): 280.1787AlogP: 1.88#Rotatable Bonds: 6
Polar Surface Area: 74.08Molecular Species: BASEHBA: 5HBD: 3
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 8.94CX Basic pKa: 10.00CX LogP: 0.59CX LogD: -0.62
Aromatic Rings: 1Heavy Atoms: 20QED Weighted: 0.55Np Likeness Score: -0.37

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