tetraethyl-2-(2,3,5-trimethoxyphenyl)ethane-1,1-diyldiphosphonate

ID: ALA4086511

PubChem CID: 130362611

Max Phase: Preclinical

Molecular Formula: C19H32O9P2

Molecular Weight: 466.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOP(=O)(OCC)C(=Cc1cc(OC)cc(OC)c1OC)P(=O)(OCC)OCC

Standard InChI:  InChI=1S/C19H32O9P2/c1-8-25-29(20,26-9-2)18(30(21,27-10-3)28-11-4)13-15-12-16(22-5)14-17(23-6)19(15)24-7/h12-14H,8-11H2,1-7H3

Standard InChI Key:  COJZCDRAMFDPCC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   34.6383  -10.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3010  -10.9573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2053  -11.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9199  -11.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2053  -12.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4887  -12.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4884  -13.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2032  -14.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9201  -13.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.6342  -11.6447    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   32.6749   -9.9607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1179  -10.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6342  -12.4697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   32.6657   -9.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9014   -8.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6431  -12.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4409  -12.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7737  -14.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7733  -14.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6358  -14.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6388  -14.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7750  -12.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7766  -11.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0
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  5 12  1  0
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 12 17  2  0
 12  3  1  0
 12 18  1  0
 14 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  1  0
 18 23  1  0
 23 24  1  0
  8 25  1  0
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 10 27  1  0
 27 28  1  0
  7 29  1  0
 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4086511

   ---

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: 466.40

Molecular Weight (Monoisotopic): 466.1522

AlogP: 5.54

#Rotatable Bonds: 14

Polar Surface Area: 98.75

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.27

CX LogD: 3.27

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.33

Np Likeness Score: 0.02

References

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

Source

Source(1):

• Scientific Literature