1-(4-((3-(3-Trifluoromethoxyphenyl)isoxazol-5-yl)methoxy)phenyl)-3-phenylpr-op-2-en-1-one

ID: ALA4567344

PubChem CID: 155544809

Max Phase: Preclinical

Molecular Formula: C26H18F3NO4

Molecular Weight: 465.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccccc1)c1ccc(OCc2cc(-c3cccc(OC(F)(F)F)c3)no2)cc1

Standard InChI:  InChI=1S/C26H18F3NO4/c27-26(28,29)33-22-8-4-7-20(15-22)24-16-23(34-30-24)17-32-21-12-10-19(11-13-21)25(31)14-9-18-5-2-1-3-6-18/h1-16H,17H2/b14-9+

Standard InChI Key:  BHCAZQUDAMIKSF-NTEUORMPSA-N

Molfile:  

 
     RDKit          2D

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 31 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4567344

   ---

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: 465.43

Molecular Weight (Monoisotopic): 465.1188

AlogP: 6.72

#Rotatable Bonds: 8

Polar Surface Area: 61.56

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.21

CX LogD: 7.21

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.21

Np Likeness Score: -1.06

References

1. Niu C, Yin L, Nie LF, Dou J, Zhao JY, Li G, Aisa HA..  (2016)  Synthesis and bioactivity of novel isoxazole chalcone derivatives on tyrosinase and melanin synthesis in murine B16 cells for the treatment of vitiligo.,  24  (21): [PMID:27622747] [10.1016/j.bmc.2016.08.066]

Source

Source(1):

• Scientific Literature