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

ID: ALA3276795

Chembl Id: CHEMBL3276795

PubChem CID: 90679596

Max Phase: Preclinical

Molecular Formula: C22H34N2O7

Molecular Weight: 322.45

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H30N2O3.C4H4O4/c1-13(2)23-17-9-7-15(8-10-17)14(3)20-22-12-16(21)11-19-18(4,5)6;5-3(6)1-2-4(7)8/h7-10,13,16,19,21H,11-12H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b20-14+;2-1-

Standard InChI Key:  OCFQFFJPXCDNTO-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: 322.45

Molecular Weight (Monoisotopic): 322.2256

AlogP: 2.96

#Rotatable Bonds: 8

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: 2.59

CX LogD: 0.12

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.57

Np Likeness Score: -0.84

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