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

ID: ALA4874794

PubChem CID: 155681719

Max Phase: Preclinical

Molecular Formula: C19H18O7

Molecular Weight: 358.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCCCOc1ccc2c(c1)OCO2)Oc1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C19H18O7/c20-19(26-14-5-7-16-18(10-14)25-12-23-16)3-1-2-8-21-13-4-6-15-17(9-13)24-11-22-15/h4-7,9-10H,1-3,8,11-12H2

Standard InChI Key:  QKKAKRZHEBEUKN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.1682  -19.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820  -19.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8792  -18.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1664  -17.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561  -19.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528  -18.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711  -18.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937  -18.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6764  -19.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5895  -17.9306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3028  -18.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0131  -17.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7224  -18.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4327  -17.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1460  -18.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8563  -17.9146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1491  -19.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5697  -18.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5701  -19.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9882  -18.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2751  -17.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9940  -19.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2869  -19.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4614  -20.3496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2764  -20.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6029  -19.6831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  2  0
 19 23  1  0
 22 20  1  0
 20 21  2  0
 21 18  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4874794

   ---

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: 358.35

Molecular Weight (Monoisotopic): 358.1053

AlogP: 3.30

#Rotatable Bonds: 7

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: 3.31

CX LogD: 3.31

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.43

Np Likeness Score: -0.14

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