tetraisopropyl 2-(quinol-5-yl)ethene-1,1-diyldiphosphonate

ID: ALA4067783

PubChem CID: 137631583

Max Phase: Preclinical

Molecular Formula: C23H35NO6P2

Molecular Weight: 483.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)OP(=O)(OC(C)C)C(=Cc1cccc2ncccc12)P(=O)(OC(C)C)OC(C)C

Standard InChI:  InChI=1S/C23H35NO6P2/c1-16(2)27-31(25,28-17(3)4)23(32(26,29-18(5)6)30-19(7)8)15-20-11-9-13-22-21(20)12-10-14-24-22/h9-19H,1-8H3

Standard InChI Key:  NSOVTBJQICXWKF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   12.8895  -18.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1729  -21.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8897  -20.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8865  -19.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6039  -18.6582    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.8895  -17.4207    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.6708  -16.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8665  -17.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4616  -19.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6130  -19.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4108  -19.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0323  -20.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4578  -20.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4606  -19.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7528  -19.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0419  -19.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0430  -20.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7514  -21.1259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  3 28  2  0
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  8  9  1  0
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  7 13  1  0
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  9 15  1  0
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 10 18  1  0
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 13 21  1  0
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 14 24  1  0
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 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4067783

   ---

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: 483.48

Molecular Weight (Monoisotopic): 483.1940

AlogP: 7.62

#Rotatable Bonds: 11

Polar Surface Area: 83.95

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.85

CX LogP: 5.65

CX LogD: 5.65

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.30

Np Likeness Score: -0.41

References

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

Source

Source(1):

• Scientific Literature