disodium (1-adamantyloxy)(oxido)phosphinecarboxylate oxide

ID: ALA89434

PubChem CID: 13077915

Max Phase: Preclinical

Molecular Formula: C11H15Na2O5P

Molecular Weight: 260.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C([O-])P(=O)([O-])OC12CC3CC(CC(C3)C1)C2.[Na+].[Na+]

Standard InChI:  InChI=1S/C11H17O5P.2Na/c12-10(13)17(14,15)16-11-4-7-1-8(5-11)3-9(2-7)6-11;;/h7-9H,1-6H2,(H,12,13)(H,14,15);;/q;2*+1/p-2

Standard InChI Key:  NDSVGVOXZIOJQC-UHFFFAOYSA-L

Molfile:  

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.1167   -6.0667    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    2.0417   -4.5667    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417   -4.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -4.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -4.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417   -5.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417   -3.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875   -3.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042   -4.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4167   -3.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417   -5.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417   -4.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625   -3.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792   -3.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542   -4.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792   -3.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667   -2.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   -3.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8375   -5.1917    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  3  2  1  0
  4  5  1  0
  5  2  1  0
  6  2  1  0
  7  2  2  0
  8 14  1  0
  9 15  1  0
 10 13  1  0
 11  3  1  0
 12  3  2  0
 13  4  1  0
 14  4  1  0
 15  4  1  0
 16  9  1  0
 17  8  1  0
 18  9  1  0
 18 10  1  0
  8 16  1  0
 17 10  1  0
M  CHG  4   1   1   6  -1  11  -1  19   1
M  END

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: 260.23

Molecular Weight (Monoisotopic): 260.0814

AlogP: 2.84

#Rotatable Bonds: 3

Polar Surface Area: 83.83

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 0.02

CX Basic pKa: ┄

CX LogP: 1.62

CX LogD: -3.82

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.76

Np Likeness Score: 0.41

References

1. Norén JO, Helgstrand E, Johansson NG, Misiorny A, Stening G..  (1983)  Synthesis of esters of phosphonoformic acid and their antiherpes activity.,  26  (2): [PMID:6298425] [10.1021/jm00356a028]

Source

Source(1):

• Scientific Literature