3-(5-Dimethylaminonaphthalene-1-sulfonamido)propyl 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-acetyl-alpha-D-mannopyranosyl-(1->3)-2,4,6-tri-O-sulfo-alpha-D-mannopyranosyl-(1->2)-3,4,6-tri-O-sulfo-alpha-D-mannopyranoside

ID: ALA2029015

Chembl Id: CHEMBL2029015

PubChem CID: 45103798

Max Phase: Preclinical

Molecular Formula: C45H54N2Na16O76S17

Molecular Weight: 2400.13

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1cccc2c(S(=O)(=O)NCCCO[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]3O[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](O[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]6OS(=O)(=O)[O-])[C@@H]5OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])cccc12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C45H70N2O76S17.16Na/c1-47(2)19-8-3-7-18-17(19)6-4-9-25(18)124(48,49)46-10-5-11-98-41-36(34(118-135(80,81)82)29(116-133(74,75)76)23(104-41)15-102-128(59,60)61)112-44-39(122-139(92,93)94)33(28(115-132(71,72)73)22(107-44)14-101-127(56,57)58)110-42-37(120-137(86,87)88)31(26(113-130(65,66)67)20(105-42)12-99-125(50,51)52)109-43-38(121-138(89,90)91)32(27(114-131(68,69)70)21(106-43)13-100-126(53,54)55)111-45-40(123-140(95,96)97)35(119-136(83,84)85)30(117-134(77,78)79)24(108-45)16-103-129(62,63)64;;;;;;;;;;;;;;;;/h3-4,6-9,20-24,26-46H,5,10-16H2,1-2H3,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97);;;;;;;;;;;;;;;;/q;16*+1/p-16/t20-,21-,22-,23-,24-,26-,27-,28-,29-,30?,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-;;;;;;;;;;;;;;;;/m1................/s1

Standard InChI Key:  ZBSVTQAQZKUXMC-PQVMZIPSSA-A

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2400.13

Molecular Weight (Monoisotopic): 2397.6926

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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