(3-fluorophenyl)(2-hydroxy-4,6-dimethoxyphenyl)methanone

ID: ALA1093048

PubChem CID: 46884236

Max Phase: Preclinical

Molecular Formula: C15H13FO4

Molecular Weight: 276.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(O)c(C(=O)c2cccc(F)c2)c(OC)c1

Standard InChI:  InChI=1S/C15H13FO4/c1-19-11-7-12(17)14(13(8-11)20-2)15(18)9-4-3-5-10(16)6-9/h3-8,17H,1-2H3

Standard InChI Key:  HZRJQDXMFBFQLM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   18.1236    1.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1224    0.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8372    0.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5537    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5508    1.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8354    1.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4076    0.2941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6935    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8330    2.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5462    3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2688    0.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2637    1.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9797    1.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2606    2.7772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9795    0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6947    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4086    0.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4028    1.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6870    1.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1142    1.9722    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
  2  3  1  0
  4 11  1  0
  5  6  2  0
  5 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  2  7  1  0
 13 15  2  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 18  1  0
  6  9  1  0
 18 19  2  0
 19 13  1  0
  4  5  1  0
 18 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1093048

   (3-Fluorophenyl)-(2-hydroxy-4,6-dimethoxyphenyl)methanone

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: 276.26

Molecular Weight (Monoisotopic): 276.0798

AlogP: 2.78

#Rotatable Bonds: 4

Polar Surface Area: 55.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.15

CX Basic pKa: ┄

CX LogP: 3.61

CX LogD: 3.17

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.87

Np Likeness Score: -0.09

References

1. Bandgar BP, Patil SA, Totre JV, Korbad BL, Gacche RN, Hote BS, Jalde SS, Chavan HV..  (2010)  Synthesis and biological evaluation of nitrogen-containing benzophenone analogues as TNF-alpha and IL-6 inhibitors with antioxidant activity.,  20  (7): [PMID:20207143] [10.1016/j.bmcl.2010.02.001]

Source

Source(1):

• Scientific Literature