polysulfonated derivative

ID: ALA2303820

PubChem CID: 71717837

Max Phase: Preclinical

Molecular Formula: C21H22O14S2

Molecular Weight: 562.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO[C@@H]1O[C@@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1

Standard InChI:  InChI=1S/C21H22O14S2/c1-30-21-18(34-20(23)14-10-6-3-7-11-14)17(33-19(22)13-8-4-2-5-9-13)16(35-37(27,28)29)15(32-21)12-31-36(24,25)26/h2-11,15-18,21H,12H2,1H3,(H,24,25,26)(H,27,28,29)/t15-,16+,17-,18-,21+/m0/s1

Standard InChI Key:  MAOIOOBWDWIHAO-VPMQLGLMSA-N

Molfile:  

     RDKit          2D

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    4.8717   -3.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 26  1  1
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  7  9  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2303820

   [(2R,3S,4R,5R,6S)-3-benzoyloxy-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] benzoate

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: 562.53

Molecular Weight (Monoisotopic): 562.0451

AlogP: 0.82

#Rotatable Bonds: 10

Polar Surface Area: 198.26

Molecular Species: ACID

HBA: 12

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -2.52

CX Basic pKa: ┄

CX LogP: 2.81

CX LogD: -1.94

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.30

Np Likeness Score: 1.11

References

1. Bytheway I, Cochran S..  (2004)  Validation of molecular docking calculations involving FGF-1 and FGF-2.,  47  (7): [PMID:15027859] [10.1021/jm030447t]

Source

Source(1):

• Scientific Literature