Sodium salt 3-hydroxy-5-phosphonooxy-benzoate

ID: ALA1627012

PubChem CID: 53323824

Max Phase: Preclinical

Molecular Formula: C7H6NaO7P

Molecular Weight: 234.10

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C([O-])c1cc(O)cc(OP(=O)(O)O)c1.[Na+]

Standard InChI:  InChI=1S/C7H7O7P.Na/c8-5-1-4(7(9)10)2-6(3-5)14-15(11,12)13;/h1-3,8H,(H,9,10)(H2,11,12,13);/q;+1/p-1

Standard InChI Key:  INTKLNJATNWIEU-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2042   -5.3167    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    2.4125   -3.9292    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6667   -1.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6667   -2.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542   -3.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2417   -3.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542   -2.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125   -3.1042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875   -2.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6667   -3.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3792   -1.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875   -3.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542   -1.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125   -4.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875   -3.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042   -3.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  7  1  0
  5  6  1  0
  6  2  1  0
  7  5  2  0
  8  2  2  0
  9 12  1  0
 10  5  1  0
 11  3  1  0
 12 10  2  0
 13  3  2  0
 14  2  1  0
 15  2  1  0
 16 12  1  0
  4  9  2  0
M  CHG  2   1   1  11  -1
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 234.10

Molecular Weight (Monoisotopic): 233.9929

AlogP: 0.56

#Rotatable Bonds: 3

Polar Surface Area: 124.29

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.77

CX Basic pKa: ┄

CX LogP: 0.37

CX LogD: -6.09

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.56

Np Likeness Score: 1.01

References

1. Peterson ML, Corey SD, Font JL, Walker MC, Sikorski JA.  (1996)  New simplified inhibitors of EPSP synthase: The importance of ring size for recognition at the shikimate 3-phosphate site,  6  (23): [10.1016/S0960-894X(96)00527-6]

Source

Source(1):

• Scientific Literature