polysulfonated derivative

ID: ALA3144211

PubChem CID: 90663810

Max Phase: Preclinical

Molecular Formula: C13H24O33S8

Molecular Weight: 964.84

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C13H24O33S8/c14-47(15,16)2-5-8(43-51(26,27)28)9(44-52(29,30)31)7(3-48(17,18)19)40-12(5)42-13(4-39-50(23,24)25)11(46-54(35,36)37)10(45-53(32,33)34)6(41-13)1-38-49(20,21)22/h5-12H,1-4H2,(H,14,15,16)(H,17,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)/t5-,6+,7-,8-,9+,10+,11-,12+,13-/m0/s1

Standard InChI Key:  SPTMKZFCKGGREL-VUDBDWLISA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3144211

   [(2R,3S,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-6-(sulfomethyl)-4,5-disulfooxyoxan-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: 964.84

Molecular Weight (Monoisotopic): 963.7966

AlogP: -6.39

#Rotatable Bonds: 20

Polar Surface Area: 518.03

Molecular Species: ACID

HBA: 25

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 33

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -3.28

CX Basic pKa: ┄

CX LogP: -6.30

CX LogD: -24.74

Aromatic Rings: ┄

Heavy Atoms: 54

QED Weighted: 0.05

Np Likeness Score: 0.94

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