N-{3-{[(2-O-Sulfo-beta-D-glucopyranosyl)uronic acid]-(1->3)-(2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactopyranosyl)-(1->4)-[2-O-sulfo-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 pentasodium

ID: ALA3409453

Chembl Id: CHEMBL3409453

PubChem CID: 118731624

Max Phase: Preclinical

Molecular Formula: C48H69N4Na5O43S7

Molecular Weight: 1619.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@H]1[C@H](OCC(O)C(O)C(O)C(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]3OS(=O)(=O)[O-])[C@H]2NC(C)=O)[C@H](O)[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C48H74N4O43S7.5Na/c1-17(53)50-27-36(88-47-40(94-101(77,78)79)33(62)32(61)39(91-47)43(64)65)31(60)24(15-84-98(68,69)70)86-46(27)90-38-34(63)41(95-102(80,81)82)48(92-42(38)44(66)67)89-37-28(51-18(2)54)45(87-25(16-85-99(71,72)73)35(37)93-100(74,75)76)83-14-23(56)30(59)29(58)22(55)13-49-19-6-5-7-20(12-19)52-26(57)9-4-3-8-21-10-11-96-97-21;;;;;/h5-7,12,21-25,27-42,45-49,55-56,58-63H,3-4,8-11,13-16H2,1-2H3,(H,50,53)(H,51,54)(H,52,57)(H,64,65)(H,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82);;;;;/q;5*+1/p-5/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-;;;;;/m1...../s1

Standard InChI Key:  FFXYSEJEDPCGNJ-QRNBCDBFSA-I

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: 1619.57

Molecular Weight (Monoisotopic): 1618.1772

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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