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

ID: ALA1089355

PubChem CID: 46884268

Max Phase: Preclinical

Molecular Formula: C15H13ClO4

Molecular Weight: 292.72

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H13ClO4/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:  GONFFQKFAMJYMN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.2236    1.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224    0.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9372   -0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6537    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6508    1.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9354    1.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076   -0.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935    0.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330    2.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3688   -0.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3637    1.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0797    1.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3606    2.3564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0795    0.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7947   -0.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5086    0.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5028    1.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870    1.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2142    1.5514    0.0000 Cl  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:

   

   ALA1089355

   (3-Chlorophenyl)-(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: 292.72

Molecular Weight (Monoisotopic): 292.0502

AlogP: 3.29

#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: 4.07

CX LogD: 3.63

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.88

Np Likeness Score: 0.02

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