N-{3-{[(Beta-D-Glucopyranosyl)uronic acid]-(1->3)-(2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactopyranosyl)-(1->4)-[(Beta-D-glucopyranosyl)uronic acid]-(1->3)-(2-acetamido-2-deoxy-4,6-di-O-sulfo-Beta-D-galactopyranosyl)-(1->6)-(1-deoxy-D-glucitol-1-yl)amino}phenyl}-DL-alpha-lipoamide trisodium

ID: ALA3409451

Chembl Id: CHEMBL3409451

PubChem CID: 118731622

Max Phase: Preclinical

Molecular Formula: C48H71N4Na3O37S5

Molecular Weight: 1459.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@H]1[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNc2cccc(NC(=O)CCCCC3CCSS3)c2)O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O.[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C48H74N4O37S5.3Na/c1-17(53)50-27-38(84-47-35(64)32(61)33(62)41(87-47)43(66)67)31(60)24(15-80-92(70,71)72)82-46(27)86-40-34(63)36(65)48(88-42(40)44(68)69)85-39-28(51-18(2)54)45(83-25(16-81-93(73,74)75)37(39)89-94(76,77)78)79-14-23(56)30(59)29(58)22(55)13-49-19-6-5-7-20(12-19)52-26(57)9-4-3-8-21-10-11-90-91-21;;;/h5-7,12,21-25,27-42,45-49,55-56,58-65H,3-4,8-11,13-16H2,1-2H3,(H,50,53)(H,51,54)(H,52,57)(H,66,67)(H,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78);;;/q;3*+1/p-3/t21?,22-,23+,24+,25+,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37-,38+,39+,40-,41-,42-,45+,46-,47+,48+;;;/m0.../s1

Standard InChI Key:  QJIQXZWJPXIGGR-CSHUMPQWSA-K

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: 1459.45

Molecular Weight (Monoisotopic): 1458.2635

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References

1. Miyachi K, Wakao M, Suda Y..  (2015)  Syntheses of chondroitin sulfate tetrasaccharide structures containing 4,6-disulfate patterns and analysis of their interaction with glycosaminoglycan-binding protein.,  25  (7): [PMID:25752983] [10.1016/j.bmcl.2015.02.011]

Source

Source(1):

• Scientific Literature