4-Butylbenzyl 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->2)-3,4,6-tri-O-sulfo-alpha-D-mannopyranoside, Tridecasodium salt

ID: ALA590010

Chembl Id: CHEMBL590010

PubChem CID: 45103697

Max Phase: Preclinical

Molecular Formula: C35H43Na13O60S13

Molecular Weight: 1853.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCc1ccc(CO[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]2O[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](OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])cc1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C35H56O60S13.13Na/c1-2-3-4-14-5-7-15(8-6-14)9-75-32-28(26(91-104(60,61)62)22(89-102(54,55)56)18(80-32)12-78-98(42,43)44)86-34-30(94-107(69,70)71)25(21(88-101(51,52)53)17(82-34)11-77-97(39,40)41)84-33-29(93-106(66,67)68)24(20(87-100(48,49)50)16(81-33)10-76-96(36,37)38)85-35-31(95-108(72,73)74)27(92-105(63,64)65)23(90-103(57,58)59)19(83-35)13-79-99(45,46)47;;;;;;;;;;;;;/h5-8,16-35H,2-4,9-13H2,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(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);;;;;;;;;;;;;/q;13*+1/p-13/t16-,17-,18-,19-,20-,21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34-,35-;;;;;;;;;;;;;/m1............./s1

Standard InChI Key:  ZAVNYVFLUWJHCC-UDEMFVDUSA-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: 1853.64

Molecular Weight (Monoisotopic): 1851.7700

AlogP: ┄

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HBA: ┄

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HBA (Lipinski): ┄

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#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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Np Likeness Score: ┄

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