2-(decylsulfonyl)ethane-1,1-diyldiphosphonic acid

ID: ALA4450470

PubChem CID: 155521172

Max Phase: Preclinical

Molecular Formula: C12H28O8P2S

Molecular Weight: 394.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCS(=O)(=O)CC(P(=O)(O)O)P(=O)(O)O

Standard InChI:  InChI=1S/C12H28O8P2S/c1-2-3-4-5-6-7-8-9-10-23(19,20)11-12(21(13,14)15)22(16,17)18/h12H,2-11H2,1H3,(H2,13,14,15)(H2,16,17,18)

Standard InChI Key:  IXSZNZGPRCCCFS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 22  0  0  0  0  0  0  0  0999 V2000
   35.2589  -15.3244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.6716  -16.0343    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   36.0801  -15.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.9647  -16.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2594  -16.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5493  -16.4319    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   34.2354  -15.2118    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   34.9455  -14.8074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5301  -14.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.2186  -14.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8441  -16.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5445  -17.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8362  -16.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.3801  -16.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0902  -16.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7955  -16.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5056  -16.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2109  -16.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9210  -16.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6263  -16.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3364  -16.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0417  -16.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7518  -16.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
  6 11  1  0
  6 12  2  0
  6 13  1  0
  4  2  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4450470

   ---

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: 394.36

Molecular Weight (Monoisotopic): 394.0980

AlogP: 2.22

#Rotatable Bonds: 13

Polar Surface Area: 149.20

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.19

CX Basic pKa: ┄

CX LogP: 0.45

CX LogD: -4.30

Aromatic Rings: ┄

Heavy Atoms: 23

QED Weighted: 0.27

Np Likeness Score: -0.12

References

1. Galaka T, Falcone BN, Li C, Szajnman SH, Moreno SNJ, Docampo R, Rodriguez JB..  (2019)  Synthesis and biological evaluation of 1-alkylaminomethyl-1,1-bisphosphonic acids against Trypanosoma cruzi and Toxoplasma gondii.,  27  (16): [PMID:31296439] [10.1016/j.bmc.2019.07.004]

Source

Source(1):

• Scientific Literature