5-formyl-6-hydroxy-2-naphthyl di-sodium phosphate

ID: ALA382634

PubChem CID: 11161491

Max Phase: Preclinical

Molecular Formula: C11H9O6P

Molecular Weight: 268.16

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=Cc1c(O)ccc2cc(OP(=O)(O)O)ccc12

Standard InChI:  InChI=1S/C11H9O6P/c12-6-10-9-3-2-8(17-18(14,15)16)5-7(9)1-4-11(10)13/h1-6,13H,(H2,14,15,16)

Standard InChI Key:  DQJHPQTYWOEJHT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -1.8098    1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8109    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961   -0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979    1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825    1.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3335   -0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486    0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438    1.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3279    1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7557    1.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3235    2.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931    2.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257   -0.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2399    0.2030    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9583    0.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8275    0.9175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6487   -0.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0
  9 10  1  0
 10  5  2  0
  9 11  1  0
  2  3  2  0
 10 12  1  0
  5  6  1  0
  3  6  1  0
 12 13  2  0
  6  7  2  0
  2 14  1  0
  1  2  1  0
 14 15  1  0
  7  8  1  0
 15 16  2  0
  5  4  1  0
 15 17  1  0
  8  9  2  0
 15 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA382634

   5-Formyl-6-hydroxy-2-naphthyl di-sodium phosphate

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: 268.16

Molecular Weight (Monoisotopic): 268.0137

AlogP: 1.83

#Rotatable Bonds: 3

Polar Surface Area: 104.06

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.79

CX Basic pKa: ┄

CX LogP: 2.06

CX LogD: -1.11

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.58

Np Likeness Score: 0.91

References

1. Dax C, Duffieux F, Chabot N, Coincon M, Sygusch J, Michels PA, Blonski C..  (2006)  Selective irreversible inhibition of fructose 1,6-bisphosphate aldolase from Trypanosoma brucei.,  49  (5): [PMID:16509566] [10.1021/jm050237b]

Source

Source(1):

• Scientific Literature