ID: ALA1627061

Max Phase: Preclinical

Molecular Formula: C8H6MgO3

Molecular Weight: 174.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C([O-])[C@H]([O-])c1ccccc1.[Mg+2]

Standard InChI:  InChI=1S/C8H7O3.Mg/c9-7(8(10)11)6-4-2-1-3-5-6;/h1-5,7H,(H,10,11);/q-1;+2/p-1/t7-;/m1./s1

Standard InChI Key:  BJJKFIPBLHSDFM-OGFXRTJISA-M

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

Properties

Molecular Weight: 174.44

Molecular Weight (Monoisotopic): 174.0167

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Burley RK, Bearne SL..  (2005)  Inhibition of mandelate racemase by the substrate-intermediate-product analogue 1,1-diphenyl-1-hydroxymethylphosphonate.,  15  (19): [PMID:16039120] [10.1016/j.bmcl.2005.06.060]

Source

Source(1):

• Scientific Literature