(2S,3S,4S,5R,6R)-6-{[(2S,3R,4R,5R,6R)-2-{[(2S,3S,4S,5R,6R)-2-carboxy-6-{[(2R,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S)-6-({3-[5-(1,2-dithiolan-3-yl)pentanamido]phenyl}amino)-2,3,4,5-tetrahydroxyhexyl]oxy}-3-acetamido-5-hydroxy-6-[(sulfooxy)methyl]oxan-4-yl]oxy}-4-hydroxy-5-(sulfooxy)oxan-3-yl]oxy}-3-acetamido-5-hydroxy-6-[(sulfooxy)methyl]oxan-4-yl]oxy}-3,4-dihydroxy-5-(sulfooxy)oxane-2-carboxylic acid

ID: ALA3559507

Chembl Id: CHEMBL3559507

PubChem CID: 118753807

Max Phase: Preclinical

Molecular Formula: C48H74N4O40S6

Molecular Weight: 1539.51

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](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

Standard InChI:  InChI=1S/C48H74N4O40S6/c1-17(53)50-27-36(31(60)24(15-82-95(69,70)71)84-45(27)81-14-23(56)30(59)29(58)22(55)13-49-19-6-5-7-20(12-19)52-26(57)9-4-3-8-21-10-11-93-94-21)86-48-41(92-98(78,79)80)35(64)38(42(90-48)44(67)68)88-46-28(51-18(2)54)37(32(61)25(85-46)16-83-96(72,73)74)87-47-40(91-97(75,76)77)34(63)33(62)39(89-47)43(65)66/h5-7,12,21-25,27-42,45-49,55-56,58-64H,3-4,8-11,13-16H2,1-2H3,(H,50,53)(H,51,54)(H,52,57)(H,65,66)(H,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/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:  KOHXNOBSRWYDMA-ZEOFCFEKSA-N

Alternative Forms

1. Parent:

   

   ALA3559507

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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: 1539.51

Molecular Weight (Monoisotopic): 1538.2204

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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