(hydroxy(octylamino)methylene)bis(phosphonic acid)

ID: ALA5208362

PubChem CID: 168296593

Max Phase: Preclinical

Molecular Formula: C9H23NO7P2

Molecular Weight: 319.23

Names and Identifiers

Canonical SMILES:  CCCCCCCCNC(O)(P(=O)(O)O)P(=O)(O)O

Standard InChI:  InChI=1S/C9H23NO7P2/c1-2-3-4-5-6-7-8-10-9(11,18(12,13)14)19(15,16)17/h10-11H,2-8H2,1H3,(H2,12,13,14)(H2,15,16,17)

Standard InChI Key:  PAHZLPYNPAACDG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 18  0  0  0  0  0  0  0  0999 V2000
   -0.7705    0.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0560    0.4671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0560    1.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    2.0065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705    1.2921    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849    0.8780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705    0.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829    2.0065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7705    1.7046    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821    2.4203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.4203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849    1.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7705   -0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849   -1.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849   -2.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7705   -2.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0560   -2.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584   -2.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728   -2.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  2  0
  3  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  1  0
  1 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5208362

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 319.23

Molecular Weight (Monoisotopic): 319.0950

AlogP: 0.90

#Rotatable Bonds: 10

Polar Surface Area: 147.32

Molecular Species: ACID

HBA: 4

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: -0.53

CX Basic pKa: 1.82

CX LogP: 0.21

CX LogD: -4.12

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.20

Np Likeness Score: 0.19

References

1. Barbosa JS, Almeida Paz FA, Braga SS..  (2021)  Bisphosphonates, Old Friends of Bones and New Trends in Clinics.,  64  (3.0): [PMID:33522236] [10.1021/acs.jmedchem.0c01292]

Source

Source(1):

• Scientific Literature