tetraisopropyl 2-(benzo[d][1,3]dioxol-5-yl)ethene-1,1-diyldiphosphonate

ID: ALA4082050

PubChem CID: 137647426

Max Phase: Preclinical

Molecular Formula: C21H34O8P2

Molecular Weight: 476.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)OP(=O)(OC(C)C)C(=Cc1ccc2c(c1)OCO2)P(=O)(OC(C)C)OC(C)C

Standard InChI:  InChI=1S/C21H34O8P2/c1-14(2)26-30(22,27-15(3)4)21(31(23,28-16(5)6)29-17(7)8)12-18-9-10-19-20(11-18)25-13-24-19/h9-12,14-17H,13H2,1-8H3

Standard InChI Key:  FNAGCGRQLRKMDX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    3.7709  -18.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3404  -20.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711  -21.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680  -20.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4850  -18.9988    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7709  -17.7619    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5524  -16.9582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2765  -19.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4936  -20.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9132  -20.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7551  -16.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5388  -15.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742  -17.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5166  -16.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2715  -15.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525  -16.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0547  -21.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388  -21.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7257  -21.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0628  -22.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841  -22.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4 28  1  0
 27  5  1  0
  5  6  2  0
  6  3  1  0
  2  7  1  0
  2  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  2  0
  7 12  2  0
  7 13  1  0
  7 14  1  0
 13 15  1  0
 15 16  1  0
 14 17  1  0
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 15 19  1  0
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  9 21  1  0
 21 22  1  0
 21 23  1  0
 10 24  1  0
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 27 28  2  0
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 30 31  1  0
 31 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4082050

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 476.44

Molecular Weight (Monoisotopic): 476.1729

AlogP: 6.80

#Rotatable Bonds: 11

Polar Surface Area: 89.52

Molecular Species: ┄

HBA: 8

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.18

CX LogD: 5.18

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.32

Np Likeness Score: 0.00

References

1.  (2016)  7  (10): [10.1039/C6MD00300A]

Source

Source(1):

• Scientific Literature