12-(4-Naphthalen-1-yl[1,2,3]triazol-1-yl)dodecyl 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-sulfo-alpha-Dmannopyranoside,Hexadecasodium Salt

ID: ALA604570

Chembl Id: CHEMBL604570

PubChem CID: 45103802

Max Phase: Preclinical

Molecular Formula: C54H67N3Na16O74S16

Molecular Weight: 2471.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)([O-])OC[C@H]1O[C@H](OCCCCCCCCCCCCn2cc(-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/C54H83N3O74S16.16Na/c58-132(59,60)107-21-30-35(121-137(73,74)75)40(117-52-47(129-145(97,98)99)41(36(122-138(76,77)78)31(114-52)22-108-133(61,62)63)119-54-49(131-147(103,104)105)44(127-143(91,92)93)39(125-141(85,86)87)34(116-54)25-111-136(70,71)72)46(128-144(94,95)96)51(113-30)118-42-37(123-139(79,80)81)32(23-109-134(64,65)66)115-53(48(42)130-146(100,101)102)120-45-43(126-142(88,89)90)38(124-140(82,83)84)33(24-110-135(67,68)69)112-50(45)106-19-12-8-6-4-2-1-3-5-7-11-18-57-20-29(55-56-57)28-17-13-15-26-14-9-10-16-27(26)28;;;;;;;;;;;;;;;;/h9-10,13-17,20,30-54H,1-8,11-12,18-19,21-25H2,(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)(H,103,104,105);;;;;;;;;;;;;;;;/q;16*+1/p-16/t30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51-,52-,53-,54-;;;;;;;;;;;;;;;;/m1................/s1

Standard InChI Key:  ZYJPBJOSIZWBRW-TWXKLBOZSA-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: 2471.28

Molecular Weight (Monoisotopic): 2468.8355

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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