1-(2-hydroxyphenyl)-3-(2,4,6-trimethylphenyl)prop-2-en-1-one

ID: ALA4776209

PubChem CID: 162643719

Max Phase: Preclinical

Molecular Formula: C18H18O2

Molecular Weight: 266.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(/C=C/C(=O)c2ccccc2O)c(C)c1

Standard InChI:  InChI=1S/C18H18O2/c1-12-10-13(2)15(14(3)11-12)8-9-18(20)16-6-4-5-7-17(16)19/h4-11,19H,1-3H3/b9-8+

Standard InChI Key:  NKTBEYZIOXWBJI-CMDGGOBGSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   10.7830   -3.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7819   -4.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4899   -4.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1996   -4.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1968   -3.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4881   -2.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9029   -2.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6122   -3.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3183   -2.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0276   -3.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8998   -2.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0276   -4.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7360   -4.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4431   -4.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4374   -3.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7284   -2.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4857   -2.1211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7217   -2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1529   -4.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3205   -4.5587    0.0000 C   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
  8  9  2  0
  9 10  1  0
  7 11  2  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
  6 17  1  0
 16 18  1  0
 14 19  1  0
 12 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4776209

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 266.34

Molecular Weight (Monoisotopic): 266.1307

AlogP: 4.21

#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: 7.19

CX Basic pKa: ┄

CX LogP: 5.78

CX LogD: 5.37

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.67

Np Likeness Score: 0.03

References

1. Sousa A,Lucas M,Ribeiro D,Correia CM,Silva VLM,Silva AMS,Fernandes E,Freitas M.  (2020)  Chalcones as Modulators of Neutrophil Oxidative Burst under Physiological and High Glucose Conditions.,  83  (10): [PMID:33006891] [10.1021/acs.jnatprod.0c00728]

Source

Source(1):

• Scientific Literature