mannose 6-sulfonate

ID: ALA510805

PubChem CID: 44589903

Max Phase: Preclinical

Molecular Formula: C7H14O8S

Molecular Weight: 258.25

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Mannose 6-Sulfonate | mannose 6-sulfonate|CHEMBL510805|SCHEMBL1119021|BDBM50293266

Canonical SMILES:  O=S(=O)(O)CC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C7H14O8S/c8-4-3(1-2-16(12,13)14)15-7(11)6(10)5(4)9/h3-11H,1-2H2,(H,12,13,14)/t3-,4-,5+,6+,7+/m1/s1

Standard InChI Key:  JEOKWPMEMIBBBT-VEIUFWFVSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
    7.3826    1.3035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6667    0.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6667    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3826   -0.3465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9509   -0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9509   -1.1715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2392    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5233   -0.3465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2392    0.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9509    1.3035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5233    1.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958    1.3035    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833    0.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    2.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    0.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810    1.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
  9 11  1  1
  2 10  1  0
 12 13  2  0
 12 15  1  0
 12 16  1  0
 12 14  2  0
 11 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA510805

   Mannose 6-sulfonate

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: 258.25

Molecular Weight (Monoisotopic): 258.0409

AlogP: -2.94

#Rotatable Bonds: 3

Polar Surface Area: 144.52

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -1.18

CX Basic pKa: ┄

CX LogP: -3.16

CX LogD: -5.54

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.34

Np Likeness Score: 1.75

References

1. Jeanjean A, Gary-Bobo M, Nirdé P, Leiris S, Garcia M, Morère A..  (2008)  Synthesis of new sulfonate and phosphonate derivatives for cation-independent mannose 6-phosphate receptor targeting.,  18  (23): [PMID:18929485] [10.1016/j.bmcl.2008.09.101]

Source

Source(1):

• Scientific Literature