1,2,5,6-Tetra-O-((1-(beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl)-1,2,3-triazol-4-yl)methyl)-D-mannitol

ID: ALA5183803

Chembl Id: CHEMBL5183803

PubChem CID: 168281310

Max Phase: Preclinical

Molecular Formula: C66H106N12O46

Molecular Weight: 1803.61

Names and Identifiers

Canonical SMILES:  OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](n3cc(COC[C@@H](OCc4cn([C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)nn4)[C@@H](O)[C@H](O)[C@@H](COCc4cn([C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)nn4)OCc4cn([C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)nn4)nn3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C66H106N12O46/c79-5-23-33(87)39(93)51(105)63(117-23)121-55-27(9-83)113-59(47(101)43(55)97)75-1-19(67-71-75)13-109-17-31(111-15-21-3-77(73-69-21)61-49(103)45(99)57(29(11-85)115-61)123-65-53(107)41(95)35(89)25(7-81)119-65)37(91)38(92)32(112-16-22-4-78(74-70-22)62-50(104)46(100)58(30(12-86)116-62)124-66-54(108)42(96)36(90)26(8-82)120-66)18-110-14-20-2-76(72-68-20)60-48(102)44(98)56(28(10-84)114-60)122-64-52(106)40(94)34(88)24(6-80)118-64/h1-4,23-66,79-108H,5-18H2/t23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+,34+,35+,36+,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63+,64+,65+,66+/m1/s1

Standard InChI Key:  SBSXGTAKKSWFMS-NMHHKOEOSA-N

Alternative Forms

1. Parent:

   

   ALA5183803

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1803.61

Molecular Weight (Monoisotopic): 1802.6324

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References

1. Manning JC, Baldoneschi V, Romero-Hernández LL, Pichler KM, GarcÍa Caballero G, André S, Kutzner TJ, Ludwig AK, Zullo V, Richichi B, Windhager R, Kaltner H, Toegel S, Gabius HJ, Murphy PV, Nativi C..  (2022)  Targeting osteoarthritis-associated galectins and an induced effector class by a ditopic bifunctional reagent: Impact of its glycan part on binding measured in the tissue context.,  75  [PMID:36327696] [10.1016/j.bmc.2022.117068]

Source

Source(1):

• Scientific Literature