polysulfonated derivative

ID: ALA2303817

PubChem CID: 71716020

Max Phase: Preclinical

Molecular Formula: C12H22O34S8

Molecular Weight: 966.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(O)C[C@@H]1[C@H](OS(=O)(=O)O)O[C@H](OS(=O)(=O)O)[C@H](O[C@H]2O[C@@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)[C@H]1OS(=O)(=O)O

Standard InChI:  InChI=1S/C12H22O34S8/c13-47(14,15)2-3-5(41-49(19,20)21)8(12(46-54(34,35)36)40-10(3)45-53(31,32)33)39-11-9(44-52(28,29)30)7(43-51(25,26)27)6(42-50(22,23)24)4(38-11)1-37-48(16,17)18/h3-12H,1-2H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)/t3-,4-,5-,6+,7-,8+,9+,10-,11+,12+/m0/s1

Standard InChI Key:  IFTUIGCYCIOJRM-SDHADKMQSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2303817

   [(2S,3S,4S,5R,6R)-2,4,6-trisulfooxy-5-[(2R,3R,4S,5R,6S)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-3-yl]methanesulfonic acid

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: 966.81

Molecular Weight (Monoisotopic): 965.7758

AlogP: -6.51

#Rotatable Bonds: 19

Polar Surface Area: 527.26

Molecular Species: ACID

HBA: 26

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 34

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -3.38

CX Basic pKa: ┄

CX LogP: -6.21

CX LogD: -24.65

Aromatic Rings: ┄

Heavy Atoms: 54

QED Weighted: 0.06

Np Likeness Score: 0.85

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