(2R,3R,4S,5R,6R)-2-((2S,3R,4R,5S,6R)-2-((2R,3R,4S,5R,6S)-5-(benzoyloxy)-4-(benzyloxy)-2-((4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyloxy)methyl)-6-(4-methoxyphenoxy)tetrahydro-2H-pyran-3-yloxy)-5-(dihydroxyhydrosulfinyloxy)-6-((dihydroxyhydrosulfinyloxy)methyl)-3-(1,3-dioxoisoindolin-2-yl)tetrahydro-2H-pyran-4-yloxy)-4-(benzyloxy)-5-((2S,3R,4R,5S,6R)-5-(dihydroxyhydrosulfinyloxy)-6-((dihydroxyhydrosulfinyloxy)methyl)-3-(1,3-dioxoisoindolin-2-yl)-4-(4-oxopentanoyloxy)tetrahydro-2H-pyran-2-yloxy)-6-(pivaloyloxymethyl)tetrahydro-2H-pyran-3-yl benzoate

ID: ALA4209610

Max Phase: Preclinical

Molecular Formula: C96H99F17N2O42S4

Molecular Weight: 2404.05

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(O[C@@H]2O[C@H](COC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O[C@@H]3O[C@H](CO[SH+]([O-])(O)O)[C@@H](O[SH+]([O-])(O)O)[C@H](O[C@@H]4O[C@H](COC(=O)C(C)(C)C)[C@@H](O[C@@H]5O[C@H](CO[SH+]([O-])(O)O)[C@@H](O[SH+]([O-])(O)O)[C@H](OC(=O)CCC(C)=O)[C@H]5N5C(=O)c6ccccc6C5=O)[C@H](OCc5ccccc5)[C@H]4OC(=O)c4ccccc4)[C@H]3N3C(=O)c4ccccc4C3=O)[C@H](OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1

Standard InChI:  InChI=1S/C96H99F17N2O42S4/c1-48(116)34-39-64(118)150-71-65(114-77(119)55-30-18-19-31-56(55)78(114)120)83(146-61(46-143-158(126,127)128)69(71)156-160(132,133)134)154-68-60(45-142-87(125)88(2,3)4)149-86(76(152-82(124)52-28-16-9-17-29-52)74(68)141-43-50-24-12-7-13-25-50)155-72-66(115-79(121)57-32-20-21-33-58(57)80(115)122)84(147-62(47-144-159(129,130)131)70(72)157-161(135,136)137)153-67-59(44-139-63(117)40-41-89(97,98)90(99,100)91(101,102)92(103,104)93(105,106)94(107,108)95(109,110)96(111,112)113)148-85(145-54-37-35-53(138-5)36-38-54)75(151-81(123)51-26-14-8-15-27-51)73(67)140-42-49-22-10-6-11-23-49/h6-33,35-38,59-62,65-76,83-86,126-127,129-130,132-133,135-136,158-161H,34,39-47H2,1-5H3/t59-,60-,61-,62-,65-,66-,67-,68-,69-,70-,71-,72-,73+,74+,75-,76-,83+,84+,85-,86+/m1/s1

Standard InChI Key:  GKPBZMLLCAKJJT-WFKQDIOISA-N

Molfile:  

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 14 15  1  0
 15 16  1  0
 16 17  1  1
 12  7  1  0
 13  8  1  6
 14  9  1  1
 15 10  1  6
 17 18  1  0
 18  5  1  0
  5 19  1  0
 10  2  1  0
  2 20  1  0
  9 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  8 28  1  0
 28 31  1  0
 30 29  1  0
 29  8  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 29 36  2  0
 28 37  2  0
 39 38  1  0
 40 39  1  0
 49 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  1
 45 41  1  0
 46 42  1  6
 47 43  1  1
 48  7  1  6
 42 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 52  1  0
 43 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 64 59  1  0
 51 65  2  0
 50 66  1  0
 66 67  1  0
 67 39  1  0
 67 68  2  0
 39 69  1  0
 70 71  1  0
 71 74  1  0
 73 72  1  0
 72 70  1  0
 73 74  2  0
 74 75  1  0
 75 76  2  0
 76 77  1  0
 77 78  2  0
 78 73  1  0
 72 79  2  0
 71 80  2  0
 82 81  1  0
 83 82  1  0
 85 84  1  0
 86 85  1  0
 94 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  1
 90 87  1  0
 91 70  1  6
 92 41  1  1
 93 88  1  6
 95 96  1  0
 96 85  1  0
 85 97  1  0
 88 82  1  0
 82 98  1  0
100 99  1  0
101100  1  0
103102  1  0
104103  1  0
106105  1  0
107106  1  0
109108  1  0
110109  1  0
112111  1  0
113112  1  0
115114  1  0
116115  1  0
118117  1  0
119118  1  0
128123  1  0
123124  1  0
124125  1  0
125126  1  0
126127  1  0
127128  1  0
128129  1  1
124120  1  1
125121  1  6
126122  1  1
127 87  1  6
129130  1  0
130131  1  0
131132  1  0
131133  2  0
132134  1  0
134100  1  0
100103  1  0
103106  1  0
106109  1  0
109112  1  0
112115  1  0
115118  1  0
118135  1  0
135136  1  0
135137  1  0
135138  1  0
122139  1  0
139140  1  0
140141  2  0
141142  1  0
142143  2  0
143144  1  0
144145  2  0
145140  1  0
121146  1  0
146147  1  0
146148  2  0
147149  2  0
149150  1  0
150151  2  0
151152  1  0
152153  2  0
153147  1  0
120154  1  0
154155  2  0
155156  1  0
156157  2  0
157158  1  0
158159  2  0
159154  1  0
157160  1  0
160161  1  0
 12162  1  6
 45163  1  6
 90164  1  6
M  CHG  8   2   1   3  -1   4  -1   5   1  82   1  83  -1  84  -1  85   1
M  END

Alternative Forms

1. Parent:

   

   ALA4209610

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2404.05

Molecular Weight (Monoisotopic): 2402.4284

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Maza S, Gandia-Aguado N, de Paz JL, Nieto PM..  (2018)  Fluorous-tag assisted synthesis of a glycosaminoglycan mimetic tetrasaccharide as a high-affinity FGF-2 and midkine ligand.,  26  (5): [PMID:29409708] [10.1016/j.bmc.2018.01.022]

Source

Source(1):

• Scientific Literature