8-(4-Phenyl[1,2,3]triazol-1-yl)octyl 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: ALA602114

Chembl Id: CHEMBL602114

PubChem CID: 45105038

Max Phase: Preclinical

Molecular Formula: C40H50N3Na13O60S13

Molecular Weight: 1962.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)([O-])OC[C@H]1O[C@H](OCCCCCCCCn2cc(-c3ccccc3)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](OS(=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+]

Standard InChI:  InChI=1S/C40H63N3O60S13.13Na/c44-104(45,46)84-15-21-25(95-108(56,57)58)29(93-40-36(103-116(80,81)82)32(100-113(71,72)73)28(98-111(65,66)67)24(91-40)18-87-107(53,54)55)34(101-114(74,75)76)38(89-21)92-30-26(96-109(59,60)61)22(16-85-105(47,48)49)90-39(35(30)102-115(77,78)79)94-33-31(99-112(68,69)70)27(97-110(62,63)64)23(17-86-106(50,51)52)88-37(33)83-13-9-4-2-1-3-8-12-43-14-20(41-42-43)19-10-6-5-7-11-19;;;;;;;;;;;;;/h5-7,10-11,14,21-40H,1-4,8-9,12-13,15-18H2,(H,44,45,46)(H,47,48,49)(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);;;;;;;;;;;;;/q;13*+1/p-13/t21-,22-,23-,24-,25-,26-,27-,28-,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39-,40-;;;;;;;;;;;;;/m1............./s1

Standard InChI Key:  NLDMDUMPYYWXRK-ZBDVNBBJSA-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: 1962.78

Molecular Weight (Monoisotopic): 1960.8340

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

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