tetraisopropyl 2-(2,4,5-trimethoxyphenyl)ethene-1,1-diyldiphosphonate

ID: ALA4089117

PubChem CID: 130470762

Max Phase: Preclinical

Molecular Formula: C23H40O9P2

Molecular Weight: 522.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c(OC)cc1C=C(P(=O)(OC(C)C)OC(C)C)P(=O)(OC(C)C)OC(C)C

Standard InChI:  InChI=1S/C23H40O9P2/c1-15(2)29-33(24,30-16(3)4)23(34(25,31-17(5)6)32-18(7)8)13-19-12-21(27-10)22(28-11)14-20(19)26-9/h12-18H,1-11H3

Standard InChI Key:  FNTYGBSMFRJCSV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   32.3302  -19.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6158  -20.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8990  -21.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8987  -21.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6137  -22.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.3273  -21.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0447  -19.8870    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   32.3302  -18.6495    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   32.1117  -17.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   33.8315  -16.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3118  -16.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6404  -19.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3072  -18.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9023  -20.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0537  -20.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8515  -21.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4730  -21.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1854  -20.7087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1869  -19.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6148  -23.1850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9008  -23.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0464  -22.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0493  -23.1780    0.0000 C   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  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  2  9  1  0
  2 10  1  0
 10 11  1  0
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 10 13  2  0
  9 14  2  0
  9 15  1  0
  9 16  1  0
 11 17  1  0
 17 18  1  0
 17 19  1  0
 12 20  1  0
 20 21  1  0
 20 22  1  0
 15 23  1  0
 23 24  1  0
 23 25  1  0
 16 26  1  0
 26 27  1  0
 26 28  1  0
  4 29  1  0
 29 30  1  0
  6 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4089117

   ---

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: 522.51

Molecular Weight (Monoisotopic): 522.2148

AlogP: 7.10

#Rotatable Bonds: 14

Polar Surface Area: 98.75

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.91

CX LogD: 4.91

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.24

Np Likeness Score: -0.05

References

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

Source

Source(1):

• Scientific Literature