2,3,4,6-Tetra-O-sulfo-alpha-D-mannopyranosyl-(1->3)-2,4,6-tri-O-sulfo-alpha-D-mannopyranosyl-(1->3)-2,4,6-tri-O-sulfo-alpha-D-mannopyranosyl-(1->3)-2,4,6-tri-O-sulfo-alpha-D-mannopyranosyl-(1->2)-3,4,6-tri-O-sulfor-D-mannopyranoside

ID: ALA590011

Chembl Id: CHEMBL590011

PubChem CID: 45105040

Max Phase: Preclinical

Molecular Formula: C50H59N3Na16O74S16

Molecular Weight: 2415.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)([O-])OC[C@H]1O[C@H](OCCCCCCCCn2cc(-c3cccc4ccccc34)nn2)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]5OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C50H75N3O74S16.16Na/c54-128(55,56)103-17-26-31(117-133(69,70)71)36(113-48-43(125-141(93,94)95)37(32(118-134(72,73)74)27(110-48)18-104-129(57,58)59)115-50-45(127-143(99,100)101)40(123-139(87,88)89)35(121-137(81,82)83)30(112-50)21-107-132(66,67)68)42(124-140(90,91)92)47(109-26)114-38-33(119-135(75,76)77)28(19-105-130(60,61)62)111-49(44(38)126-142(96,97)98)116-41-39(122-138(84,85)86)34(120-136(78,79)80)29(20-106-131(63,64)65)108-46(41)102-15-8-4-2-1-3-7-14-53-16-25(51-52-53)24-13-9-11-22-10-5-6-12-23(22)24;;;;;;;;;;;;;;;;/h5-6,9-13,16,26-50H,1-4,7-8,14-15,17-21H2,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101);;;;;;;;;;;;;;;;/q;16*+1/p-16/t26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47-,48-,49-,50-;;;;;;;;;;;;;;;;/m1................/s1

Standard InChI Key:  CMNRQWRXBPFJLL-SNOFFCJJSA-A

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: 2415.17

Molecular Weight (Monoisotopic): 2412.7729

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References

1. Johnstone KD, Karoli T, Liu L, Dredge K, Copeman E, Li CP, Davis K, Hammond E, Bytheway I, Kostewicz E, Chiu FC, Shackleford DM, Charman SA, Charman WN, Harenberg J, Gonda TJ, Ferro V..  (2010)  Synthesis and biological evaluation of polysulfated oligosaccharide glycosides as inhibitors of angiogenesis and tumor growth.,  53  (4): [PMID:20128596] [10.1021/jm901449m]

Source

Source(1):

• Scientific Literature