4-(2-(6-ethyl-5-hydroxypyridin-2-yl)vinyl)benzene-1,2-diol

ID: ALA5199640

PubChem CID: 146681511

Max Phase: Preclinical

Molecular Formula: C15H15NO3

Molecular Weight: 257.29

Names and Identifiers

Canonical SMILES:  CCc1nc(/C=C/c2ccc(O)c(O)c2)ccc1O

Standard InChI:  InChI=1S/C15H15NO3/c1-2-12-13(17)8-6-11(16-12)5-3-10-4-7-14(18)15(19)9-10/h3-9,17-19H,2H2,1H3/b5-3+

Standard InChI Key:  UXKRAHDTHMACIN-HWKANZROSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.4986    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840    1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822    0.2069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986    0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132   -1.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883   -1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132    0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132   -0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132    1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
 10  9  2  0
 11 10  1  0
 12 11  2  0
 13 12  1  0
 14 13  2  0
  9 14  1  0
 12 15  1  0
 13 16  1  0
  6 17  1  0
 17 18  1  0
  1 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5199640

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 257.29

Molecular Weight (Monoisotopic): 257.1052

AlogP: 2.93

#Rotatable Bonds: 3

Polar Surface Area: 73.58

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.47

CX Basic pKa: 5.33

CX LogP: 3.25

CX LogD: 3.21

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.74

Np Likeness Score: 0.17

References

1. Fantacuzzi M, Amoroso R, Carradori S, De Filippis B..  (2022)  Resveratrol-based compounds and neurodegeneration: Recent insight in multitarget therapy.,  233  [PMID:35276424] [10.1016/j.ejmech.2022.114242]

Source

Source(1):

• Scientific Literature