5-(3-fluorophenyl)-3-(2,4,6-trimethoxyphenyl)isoxazole

ID: ALA4761925

Chembl Id: CHEMBL4761925

PubChem CID: 162659969

Max Phase: Preclinical

Molecular Formula: C18H16FNO4

Molecular Weight: 329.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c(-c2cc(-c3cccc(F)c3)on2)c(OC)c1

Standard InChI:  InChI=1S/C18H16FNO4/c1-21-13-8-16(22-2)18(17(9-13)23-3)14-10-15(24-20-14)11-5-4-6-12(19)7-11/h4-10H,1-3H3

Standard InChI Key:  AATOBUMFINWQIF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4761925

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 329.33

Molecular Weight (Monoisotopic): 329.1063

AlogP: 4.17

#Rotatable Bonds: 5

Polar Surface Area: 53.72

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.61

CX LogD: 3.61

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.70

Np Likeness Score: -0.89

References

1. Aktaş DA,Akinalp G,Sanli F,Yucel MA,Gambacorta N,Nicolotti O,Karatas OF,Algul O,Burmaoglu S.  (2020)  Design, synthesis and biological evaluation of 3,5-diaryl isoxazole derivatives as potential anticancer agents.,  30  (19): [PMID:32750679] [10.1016/j.bmcl.2020.127427]

Source

Source(1):

• Scientific Literature