SID121282841

ID: ALA2356332

PubChem CID: 331023

Max Phase: Preclinical

Molecular Formula: C22H16F2O2

Molecular Weight: 350.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(C=Cc1ccc(OCc2ccccc2)cc1)c1c(F)cccc1F

Standard InChI:  InChI=1S/C22H16F2O2/c23-19-7-4-8-20(24)22(19)21(25)14-11-16-9-12-18(13-10-16)26-15-17-5-2-1-3-6-17/h1-14H,15H2

Standard InChI Key:  HVHROOIVCVTTKV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383   -1.3500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0351   -3.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5151   -8.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031   -3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039   -3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078   -5.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3070   -5.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112   -7.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131   -7.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9044   -5.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147   -8.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060   -5.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1150   -8.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8111   -7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4115   -7.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1203   -9.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7131   -8.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4219  -10.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7184   -9.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  2  8  1  0
  3  6  2  0
  4 15  1  0
  4 21  1  0
  5  6  1  0
  5  7  1  0
  5  8  2  0
  6 11  1  0
  7  9  2  0
  8 10  1  0
  9 13  1  0
 10 13  2  0
 11 14  2  3
 12 14  1  0
 12 16  2  0
 12 17  1  0
 15 18  2  0
 15 19  1  0
 16 18  1  0
 17 19  2  0
 20 21  1  0
 20 22  2  0
 20 23  1  0
 22 24  1  0
 23 25  2  0
 24 26  2  0
 25 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2356332

   1-(2,6-Difluorophenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one

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: 350.36

Molecular Weight (Monoisotopic): 350.1118

AlogP: 5.44

#Rotatable Bonds: 6

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.74

CX LogD: 5.74

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.44

Np Likeness Score: -0.56

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays