(2-bromophenyl)(2-hydroxy-4,6-dimethoxyphenyl)methanone

ID: ALA1093944

PubChem CID: 46884267

Max Phase: Preclinical

Molecular Formula: C15H13BrO4

Molecular Weight: 337.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(O)c(C(=O)c2ccccc2Br)c(OC)c1

Standard InChI:  InChI=1S/C15H13BrO4/c1-19-9-7-12(17)14(13(8-9)20-2)15(18)10-5-3-4-6-11(10)16/h3-8,17H,1-2H3

Standard InChI Key:  KCLJIWBRKOSRLH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   10.3944    1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3932    0.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1081   -0.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8245    0.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8216    1.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1063    1.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   -0.0518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9643    0.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1038    2.4253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8170    2.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5396   -0.0507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5346    1.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2506    1.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5314    2.4314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2503    0.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9655   -0.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6794    0.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6736    1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9579    1.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9505    2.4396    0.0000 Br  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
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1093944

   (2-Bromophenyl)-(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: 337.17

Molecular Weight (Monoisotopic): 335.9997

AlogP: 3.40

#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: 7.14

CX Basic pKa: ┄

CX LogP: 4.23

CX LogD: 3.79

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.87

Np Likeness Score: 0.21

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