1-fluoro-2-(heptylamino)ethane-1,1-diyldiphosphonic acid

ID: ALA4464077

PubChem CID: 155530051

Max Phase: Preclinical

Molecular Formula: C9H22FNO6P2

Molecular Weight: 321.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCNCC(F)(P(=O)(O)O)P(=O)(O)O

Standard InChI:  InChI=1S/C9H22FNO6P2/c1-2-3-4-5-6-7-11-8-9(10,18(12,13)14)19(15,16)17/h11H,2-8H2,1H3,(H2,12,13,14)(H2,15,16,17)

Standard InChI Key:  JEYPEAGDZJHCFS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 18  0  0  0  0  0  0  0  0999 V2000
   18.5714  -28.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8661  -27.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1560  -28.0624    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.8421  -26.8423    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.5522  -26.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1368  -26.4296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8252  -26.0302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4507  -27.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1512  -28.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4429  -28.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2815  -27.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9868  -28.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6969  -27.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4022  -28.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1528  -27.2480    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.1123  -27.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8176  -28.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5277  -27.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2329  -28.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  4  7  1  0
  3  8  1  0
  3  9  2  0
  3 10  1  0
  1 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  2 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4464077

   ---

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: 321.22

Molecular Weight (Monoisotopic): 321.0906

AlogP: 1.53

#Rotatable Bonds: 10

Polar Surface Area: 127.09

Molecular Species: ZWITTERION

HBA: 3

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 0.07

CX Basic pKa: 9.89

CX LogP: -1.06

CX LogD: -3.78

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.30

Np Likeness Score: -0.08

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