(E)-6-(3-(4-acetoxyphenyl)acryloyl)-7-methoxy-2,2-dimethylchroman-5-yl acrylate

ID: ALA4856587

PubChem CID: 164609754

Max Phase: Preclinical

Molecular Formula: C26H26O7

Molecular Weight: 450.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Oc1c2c(cc(OC)c1C(=O)/C=C/c1ccc(OC(C)=O)cc1)OC(C)(C)CC2

Standard InChI:  InChI=1S/C26H26O7/c1-6-23(29)32-25-19-13-14-26(3,4)33-21(19)15-22(30-5)24(25)20(28)12-9-17-7-10-18(11-8-17)31-16(2)27/h6-12,15H,1,13-14H2,2-5H3/b12-9+

Standard InChI Key:  UTVYLSGVJDAYGN-FMIVXFBMSA-N

Molfile:  

 
     RDKit          2D

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    1.5642  -10.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6774  -11.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0926  -12.6767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2082  -10.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0877  -10.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6767  -12.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3319  -10.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0406  -10.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7473  -10.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0425  -11.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687  -13.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2613  -12.6746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9680  -13.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600  -14.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
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 11 23  1  0
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  9 25  1  0
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 27 28  1  0
 27 29  2  0
 25 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4856587

   ---

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: 450.49

Molecular Weight (Monoisotopic): 450.1679

AlogP: 4.71

#Rotatable Bonds: 7

Polar Surface Area: 88.13

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.96

CX LogD: 4.96

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.26

Np Likeness Score: 1.05

References

1. Ajiaikebaier D, Li Z, Lin T, Sun X, Wang B, Li J..  (2021)  Synthesis of pyranochalcone derivatives and their inhibitory effect on NF-κB activation.,  42  [PMID:33862226] [10.1016/j.bmcl.2021.128042]

Source

Source(1):

• Scientific Literature