(E)-1-(3,5-dihydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one

ID: ALA4571653

PubChem CID: 121005407

Max Phase: Preclinical

Molecular Formula: C16H14O4

Molecular Weight: 270.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C/C(=O)c2cc(O)cc(O)c2)cc1

Standard InChI:  InChI=1S/C16H14O4/c1-20-15-5-2-11(3-6-15)4-7-16(19)12-8-13(17)10-14(18)9-12/h2-10,17-18H,1H3/b7-4+

Standard InChI Key:  XOFUNXXEBQOQPC-QPJJXVBHSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   12.4941  -11.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4930  -12.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2078  -12.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9243  -12.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9214  -11.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2061  -11.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6343  -11.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3503  -11.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6312  -10.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0632  -11.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7792  -11.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7792  -12.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4944  -12.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2082  -12.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2025  -11.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4867  -11.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7796  -11.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2076  -13.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9247  -12.9293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6371  -12.5132    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
  7  9  2  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  1 17  1  0
  3 18  1  0
 14 19  1  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4571653

   ---

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: 270.28

Molecular Weight (Monoisotopic): 270.0892

AlogP: 3.00

#Rotatable Bonds: 4

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.63

CX Basic pKa: ┄

CX LogP: 3.13

CX LogD: 3.10

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.66

Np Likeness Score: 0.37

References

1. Cong L, Dong X, Wang Y, Deng Y, Li B, Dai R..  (2019)  On the role of synthesized hydroxylated chalcones as dual functional amyloid-β aggregation and ferroptosis inhibitors for potential treatment of Alzheimer's disease.,  166  [PMID:30684867] [10.1016/j.ejmech.2019.01.039]

Source

Source(1):

• Scientific Literature