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

ID: ALA3276803

Chembl Id: CHEMBL3276803

PubChem CID: 90679604

Max Phase: Preclinical

Molecular Formula: C22H32N2O7

Molecular Weight: 320.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCOc1ccccc1/C(C)=N/OCC(O)CNC(C)(C)C.O=C(O)/C=C\C(=O)O

Standard InChI:  InChI=1S/C18H28N2O3.C4H4O4/c1-6-11-22-17-10-8-7-9-16(17)14(2)20-23-13-15(21)12-19-18(3,4)5;5-3(6)1-2-4(7)8/h6-10,15,19,21H,1,11-13H2,2-5H3;1-2H,(H,5,6)(H,7,8)/b20-14+;2-1-

Standard InChI Key:  NSIZMZMPBJMLSN-PIDGMYBPSA-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: 320.43

Molecular Weight (Monoisotopic): 320.2100

AlogP: 2.74

#Rotatable Bonds: 9

Polar Surface Area: 63.08

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.96

CX LogP: 2.55

CX LogD: 0.07

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.42

Np Likeness Score: -0.62

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