benzo[d][1,3]dioxol-5-yl 6-(benzo[d][1,3]dioxol-5-yloxy)hexanoate

ID: ALA4875152

PubChem CID: 155681721

Max Phase: Preclinical

Molecular Formula: C20H20O7

Molecular Weight: 372.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCCCCOc1ccc2c(c1)OCO2)Oc1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C20H20O7/c21-20(27-15-6-8-17-19(11-15)26-13-24-17)4-2-1-3-9-22-14-5-7-16-18(10-14)25-12-23-16/h5-8,10-11H,1-4,9,12-13H2

Standard InChI Key:  YFDJEKICFHKHBH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   19.4470   -4.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4442   -3.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7314   -3.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0210   -4.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0177   -3.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2360   -3.6994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2414   -5.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1545   -3.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8678   -3.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5781   -3.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2915   -3.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9977   -3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7110   -3.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4213   -3.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.4182   -2.6934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8450   -3.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5567   -3.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5455   -2.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8386   -2.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2639   -2.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2655   -3.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0460   -3.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5243   -3.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0434   -2.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 26 27  1  0
 27 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4875152

   ---

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: 372.37

Molecular Weight (Monoisotopic): 372.1209

AlogP: 3.69

#Rotatable Bonds: 8

Polar Surface Area: 72.45

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.76

CX LogD: 3.76

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.40

Np Likeness Score: -0.10

References

1. Xie YD, Xu YH, Liu JP, Wang B, Shi YH, Wang W, Wang XP, Sun M, Xu XY, Bian XL..  (2021)  1,3-Benzodioxole-based fibrate derivatives as potential hypolipidemic and hepatoprotective agents.,  43  [PMID:33684440] [10.1016/j.bmcl.2021.127898]

Source

Source(1):

• Scientific Literature