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

ID: ALA3276799

Chembl Id: CHEMBL3276799

PubChem CID: 136504198

Max Phase: Preclinical

Molecular Formula: C19H28N2O7

Molecular Weight: 280.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(=N\OCC(O)CNC(C)(C)C)c1ccccc1O.O=C(O)/C=C\C(=O)O

Standard InChI:  InChI=1S/C15H24N2O3.C4H4O4/c1-11(13-7-5-6-8-14(13)19)17-20-10-12(18)9-16-15(2,3)4;5-3(6)1-2-4(7)8/h5-8,12,16,18-19H,9-10H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b17-11+;2-1-

Standard InChI Key:  LJCSWSRWAAYATJ-WCVQRINPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 280.37

Molecular Weight (Monoisotopic): 280.1787

AlogP: 1.88

#Rotatable Bonds: 6

Polar Surface Area: 74.08

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.58

CX Basic pKa: 9.97

CX LogP: 0.57

CX LogD: -0.44

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.55

Np Likeness Score: -0.43

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

Source(1):

• Scientific Literature