disodium (2,3-dihydro-1H-inden-5-yloxy)(oxido)phosphinecarboxylate oxide

ID: ALA424242

PubChem CID: 13077920

Max Phase: Preclinical

Molecular Formula: C10H9Na2O5P

Molecular Weight: 242.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C([O-])P(=O)([O-])Oc1ccc2c(c1)CCC2.[Na+].[Na+]

Standard InChI:  InChI=1S/C10H11O5P.2Na/c11-10(12)16(13,14)15-9-5-4-7-2-1-3-8(7)6-9;;/h4-6H,1-3H2,(H,11,12)(H,13,14);;/q;2*+1/p-2

Standard InChI Key:  BOZHCDXTBRPAIX-UHFFFAOYSA-L

Molfile:  

     RDKit          2D

 18 17  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
    1.4417   -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
    0.2417   -3.5292    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
    1.1417   -4.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417   -4.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417   -3.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -3.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -3.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500   -3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4208   -2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292   -2.5625    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  2  1  0
  5  2  1  0
  6  2  2  0
  7 11  2  0
  8  3  1  0
  9  3  2  0
 10  4  1  0
 11 10  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
 15  7  1  0
 16 15  1  0
 17 12  1  0
 12  7  1  0
 16 17  1  0
M  CHG  4   1   1   5  -1   8  -1  18   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: 242.17

Molecular Weight (Monoisotopic): 242.0344

AlogP: 2.42

#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: 0.07

CX Basic pKa: ┄

CX LogP: 2.32

CX LogD: -3.29

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.79

Np Likeness Score: 0.09

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