Disodium (E)-(7-Hydroxy-6-methylhept-5-en-1-yl)-phosphonate

ID: ALA4521062

PubChem CID: 155542514

Max Phase: Preclinical

Molecular Formula: C8H15Na2O4P

Molecular Weight: 208.19

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C(=C\CCCCP(=O)([O-])[O-])CO.[Na+].[Na+]

Standard InChI:  InChI=1S/C8H17O4P.2Na/c1-8(7-9)5-3-2-4-6-13(10,11)12;;/h5,9H,2-4,6-7H2,1H3,(H2,10,11,12);;/q;2*+1/p-2/b8-5+;;

Standard InChI Key:  YPQAMEGGXSMQCL-RMZRELHQSA-L

Molfile:  

     RDKit          2D

 15 12  0  0  0  0  0  0  0  0999 V2000
    9.7418  -12.4834    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    5.9334  -12.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6479  -11.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3623  -12.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0768  -11.6667    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.7913  -12.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0768  -10.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0708  -12.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2189  -11.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5045  -12.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899  -11.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0754  -12.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899  -10.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3610  -11.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5250  -10.8293    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  2  0
  2  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
M  CHG  4   1   1   6  -1   7  -1  15   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: 208.19

Molecular Weight (Monoisotopic): 208.0864

AlogP: 1.27

#Rotatable Bonds: 6

Polar Surface Area: 77.76

Molecular Species: ACID

HBA: 2

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.81

CX Basic pKa: ┄

CX LogP: 0.02

CX LogD: -2.34

Aromatic Rings: ┄

Heavy Atoms: 13

QED Weighted: 0.35

Np Likeness Score: 2.12

References

1. Poe MM, Agabiti SS, Liu C, Li V, Teske KA, Hsiao CC, Wiemer AJ..  (2019)  Probing the Ligand-Binding Pocket of BTN3A1.,  62  (14): [PMID:31268699] [10.1021/acs.jmedchem.9b00825]

Source

Source(1):

• Scientific Literature