N,N-Di-(3-(2-(6-(2-(4-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl)-oxyethylamino)-6-oxohexanamido)ethylamino)-3-oxopropyl)-N-((6-(6-(N-(2-(hydroxyamino)-2-oxoethyl)-4-methoxyphenylsulfonamido)hexylamino)-6-oxohexanamido)ethyl)-amine

ID: ALA5186926

Chembl Id: CHEMBL5186926

PubChem CID: 168283896

Max Phase: Preclinical

Molecular Formula: C73H125N11O35S

Molecular Weight: 1748.91

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N(CCCCCCNC(=O)CCCCC(=O)NCCN(CCC(=O)NCCNC(=O)CCCCC(=O)NCCO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)CCC(=O)NCCNC(=O)CCCCC(=O)NCCO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)CC(=O)NO)cc1

Standard InChI:  InChI=1S/C73H125N11O35S/c1-111-43-18-20-44(21-19-43)120(109,110)84(38-57(97)82-108)32-11-3-2-10-24-74-49(89)12-4-7-15-52(92)79-29-35-83(33-22-55(95)77-27-25-75-50(90)13-5-8-16-53(93)80-30-36-112-70-66(106)62(102)68(47(41-87)116-70)118-72-64(104)60(100)58(98)45(39-85)114-72)34-23-56(96)78-28-26-76-51(91)14-6-9-17-54(94)81-31-37-113-71-67(107)63(103)69(48(42-88)117-71)119-73-65(105)61(101)59(99)46(40-86)115-73/h18-21,45-48,58-73,85-88,98-108H,2-17,22-42H2,1H3,(H,74,89)(H,75,90)(H,76,91)(H,77,95)(H,78,96)(H,79,92)(H,80,93)(H,81,94)(H,82,97)/t45-,46-,47-,48-,58+,59+,60+,61+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72+,73+/m1/s1

Standard InChI Key:  IAPGYEXCZBOFIX-POHNHZBWSA-N

Alternative Forms

1. Parent:

   

   ALA5186926

   ---

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: 1748.91

Molecular Weight (Monoisotopic): 1747.8060

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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