disodium mono(1-hydroxy-2-(1H-1,2,3-triazol-1-yl)ethane-1,1-diyldiphosphonate)

ID: ALA4764230

PubChem CID: 162661345

Max Phase: Preclinical

Molecular Formula: C4H7N3Na2O7P2

Molecular Weight: 273.08

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=P([O-])([O-])C(O)(Cn1ccnn1)P(=O)(O)O.[Na+].[Na+]

Standard InChI:  InChI=1S/C4H9N3O7P2.2Na/c8-4(15(9,10)11,16(12,13)14)3-7-2-1-5-6-7;;/h1-2,8H,3H2,(H2,9,10,11)(H2,12,13,14);;/q;2*+1/p-2

Standard InChI Key:  OICPOLIVDZIGII-UHFFFAOYSA-L

Molfile:  

     RDKit          2D

 18 16  0  0  0  0  0  0  0  0999 V2000
   22.6702  -12.2080    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   27.0534  -12.4955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3408  -12.9121    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.0579  -13.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9159  -12.9080    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.1040  -12.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6367  -11.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6326  -12.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3533  -11.2658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8242  -11.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9118  -13.7329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3367  -13.7371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0409  -13.4579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1008  -11.6038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6560  -10.9935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.2471  -10.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4393  -10.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1659  -12.4246    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  3  2  1  0
  4  3  1  0
  6  5  1  0
  7  8  1  0
  7  9  1  0
  8  5  1  0
  8  3  1  0
  8 10  1  0
  5 11  2  0
  3 12  2  0
  5 13  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  9  1  0
M  CHG  4   1   1   2  -1   4  -1  18   1
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 273.08

Molecular Weight (Monoisotopic): 272.9916

AlogP: -1.72

#Rotatable Bonds: 4

Polar Surface Area: 166.00

Molecular Species: ACID

HBA: 6

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 0.40

CX Basic pKa: 0.93

CX LogP: -3.47

CX LogD: -7.73

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.40

Np Likeness Score: -0.82

References

1. Legigan T,Migianu-Griffoni E,Redouane MA,Descamps A,Deschamp J,Gager O,Monteil M,Barbault F,Lecouvey M.  (2021)  Synthesis and preliminary anticancer evaluation of new triazole bisphosphonate-based isoprenoid biosynthesis inhibitors.,  214  [PMID:33571830] [10.1016/j.ejmech.2021.113241]

Source

Source(1):

• Scientific Literature