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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) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 280.37Molecular Weight (Monoisotopic): 280.1787AlogP: 1.88#Rotatable Bonds: 6Polar 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: -0.62Aromatic 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 ]