1,2-phenylene bis(dihydrogen phosphate)

ID: ALA5094588

PubChem CID: 18704042

Max Phase: Preclinical

Molecular Formula: C6H8O8P2

Molecular Weight: 270.07

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=P(O)(O)Oc1ccccc1OP(=O)(O)O

Standard InChI:  InChI=1S/C6H8O8P2/c7-15(8,9)13-5-3-1-2-4-6(5)14-16(10,11)12/h1-4H,(H2,7,8,9)(H2,10,11,12)

Standard InChI Key:  FYZCRINOGJKXQT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
   18.6165  -13.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6154  -13.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3234  -14.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0331  -13.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0302  -13.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3216  -12.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3232  -15.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0308  -15.5088    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.0306  -16.3260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7386  -15.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0253  -14.6888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9073  -14.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1999  -13.8728    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.4919  -14.2808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2006  -13.0556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1940  -14.6888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5094588

   o-Phenylenephosphoric acid

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: 270.07

Molecular Weight (Monoisotopic): 269.9694

AlogP: 0.63

#Rotatable Bonds: 4

Polar Surface Area: 133.52

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.41

CX Basic pKa: ┄

CX LogP: 0.06

CX LogD: -6.25

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.59

Np Likeness Score: 0.51

References

1. Whitfield H, Hemmings AM, Mills SJ, Baker K, White G, Rushworth S, Riley AM, Potter BVL, Brearley CA..  (2021)  Allosteric Site on SHIP2 Identified Through Fluorescent Ligand Screening and Crystallography: A Potential New Target for Intervention.,  64  (7.0): [PMID:33724834] [10.1021/acs.jmedchem.0c01944]

Source

Source(1):

• Scientific Literature