3-(3,5-difluoro-2-hydroxyphenyl)-1-phenylprop-2-en-1-one

ID: ALA4280645

PubChem CID: 145980360

Max Phase: Preclinical

Molecular Formula: C15H10F2O2

Molecular Weight: 260.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1cc(F)cc(F)c1O)c1ccccc1

Standard InChI:  InChI=1S/C15H10F2O2/c16-12-8-11(15(19)13(17)9-12)6-7-14(18)10-4-2-1-3-5-10/h1-9,19H/b7-6+

Standard InChI Key:  MGXNUBWOQYCWDK-VOTSOKGWSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   12.8150   -8.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8139   -9.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5286   -9.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2451   -9.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2423   -8.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5268   -7.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9551   -7.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6712   -8.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9521   -7.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6743   -9.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3902   -9.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3917  -10.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1069  -10.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8208  -10.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8150   -9.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0992   -9.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0935   -8.2936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5264   -9.1067    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.1095  -11.5939    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 15 18  1  0
 13 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4280645

   ---

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: 260.24

Molecular Weight (Monoisotopic): 260.0649

AlogP: 3.57

#Rotatable Bonds: 3

Polar Surface Area: 37.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.61

CX Basic pKa: ┄

CX LogP: 3.87

CX LogD: 3.67

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.68

Np Likeness Score: -0.43

References

1. Pontes O, Costa M, Santos F, Sampaio-Marques B, Dias T, Ludovico P, Baltazar F, Proença F..  (2018)  Exploitation of new chalcones and 4H-chromenes as agents for cancer treatment.,  157  [PMID:30081238] [10.1016/j.ejmech.2018.07.058]

Source

Source(1):

• Scientific Literature