tetraisopropyl 2-(naphthalen-1-yl)ethene-1,1-diyldiphosphonate

ID: ALA4087503

PubChem CID: 130466228

Max Phase: Preclinical

Molecular Formula: C24H36O6P2

Molecular Weight: 482.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)OP(=O)(OC(C)C)C(=Cc1cccc2ccccc12)P(=O)(OC(C)C)OC(C)C

Standard InChI:  InChI=1S/C24H36O6P2/c1-17(2)27-31(25,28-18(3)4)24(32(26,29-19(5)6)30-20(7)8)16-22-14-11-13-21-12-9-10-15-23(21)22/h9-20H,1-8H3

Standard InChI Key:  GNDIJSPIMKLMGF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   13.5079  -11.3248    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.7933  -10.0873    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5168  -12.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3146  -12.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9361  -12.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3618  -13.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3645  -12.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6568  -12.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9458  -12.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9470  -13.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6553  -13.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4087503

   ---

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: 482.49

Molecular Weight (Monoisotopic): 482.1987

AlogP: 8.22

#Rotatable Bonds: 11

Polar Surface Area: 71.06

Molecular Species: ┄

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.50

CX LogD: 6.50

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.30

Np Likeness Score: -0.28

References

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

Source

Source(1):

• Scientific Literature