ID: ALA1934617
PubChem CID: 57402985
Max Phase: Preclinical
Molecular Formula: C72H106N2O37S3
Molecular Weight: 1687.82
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)c1cccc2c(S(=O)(=O)NCCSCCCCCS[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@H](CO)[C@@H](O[C@H]8O[C@H](CO)[C@@H](O[C@H]9O[C@H](COCc%10ccc%11ccccc%11c%10)[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)cccc12
Standard InChI: InChI=1S/C72H106N2O37S3/c1-74(2)36-14-8-13-35-34(36)12-9-15-44(35)114(96,97)73-18-21-112-19-6-3-7-20-113-72-59(95)52(88)65(42(28-80)105-72)111-71-58(94)51(87)64(41(27-79)103-71)110-70-57(93)50(86)63(40(26-78)102-70)109-69-56(92)49(85)62(39(25-77)101-69)108-68-55(91)48(84)61(38(24-76)100-68)107-67-54(90)47(83)60(37(23-75)99-67)106-66-53(89)46(82)45(81)43(104-66)30-98-29-31-16-17-32-10-4-5-11-33(32)22-31/h4-5,8-17,22,37-43,45-73,75-95H,3,6-7,18-21,23-30H2,1-2H3/t37-,38-,39-,40-,41-,42-,43-,45-,46+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72+/m1/s1
Standard InChI Key: RVQILVPAHMDFFY-QIUTZOQLSA-N
Molfile:
RDKit 2D
120130 0 0 0 0 0 0 0 0999 V2000
2.8875 -6.6374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3097 -5.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1331 -5.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5326 -6.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3750 -5.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5514 -5.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7806 -5.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3540 -6.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7524 -7.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5769 -7.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9922 -6.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5987 -5.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2905 -3.9689 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12.7471 -3.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3797 -2.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5577 -2.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1904 -1.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3684 -1.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9138 -2.3911 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9.0918 -2.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6372 -3.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8153 -2.9769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3606 -3.6636 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.7279 -4.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6370 -4.0631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6523 -3.2414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2712 -5.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6379 -5.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4607 -5.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5463 -4.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9118 -5.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7288 -5.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1810 -4.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8105 -3.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9947 -3.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0967 -5.9672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6426 -6.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9187 -6.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6497 -7.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8221 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4100 -8.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8213 -8.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6490 -8.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0653 -8.0687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0598 -6.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4055 -6.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4177 -8.0673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4040 -9.4994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0583 -9.5021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4766 -8.7764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3025 -10.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4748 -10.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0627 -10.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4741 -11.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3017 -11.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7181 -10.9305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7126 -9.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5402 -9.4992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2351 -10.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0568 -12.3613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7110 -12.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1294 -11.6383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9730 -11.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5420 -12.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9345 -13.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7592 -13.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1901 -12.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7963 -11.6872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5728 -10.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0017 -10.2404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5035 -13.8071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1540 -13.8503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0169 -12.4388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6148 -11.7041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2746 -11.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8436 -12.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2360 -13.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0607 -13.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4917 -12.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0979 -11.7665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8743 -11.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0478 -10.9807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8051 -13.8864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4556 -13.9296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3185 -12.5182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9164 -11.7833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6061 -6.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4330 -6.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8754 -5.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4952 -4.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6684 -4.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2216 -5.4006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1655 -6.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3397 -6.7976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8180 -6.9027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7023 -5.5090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9431 -4.0429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1178 -8.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5086 -9.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3332 -9.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7689 -8.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3781 -7.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5515 -7.5741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2909 -8.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0738 -9.7140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7241 -9.7629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5976 -8.3618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9807 -6.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3714 -11.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7592 -11.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5837 -11.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0186 -11.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6309 -10.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8081 -10.3781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5447 -11.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1548 -10.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9714 -12.5717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8472 -11.1763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2366 -9.6847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8606 -8.9587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52 49 1 6
28 29 2 0
53 59 1 1
29 31 1 0
54 60 1 6
30 24 1 0
55 61 1 0
1 2 1 0
55 62 1 1
63 64 1 0
14 15 1 0
30 31 1 0
3 4 2 0
31 32 2 0
15 16 1 0
32 33 1 0
63 68 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
7 8 1 0
63 69 1 1
33 34 2 0
69 70 1 0
64 61 1 6
16 17 1 0
65 71 1 1
34 35 1 0
66 72 1 6
35 30 2 0
67 73 1 0
4 8 1 0
67 74 1 1
75 76 1 0
32 36 1 0
17 18 1 0
36 37 1 0
8 9 2 0
36 38 1 0
39 40 1 0
75 80 1 0
76 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
18 19 1 0
75 81 1 1
81 82 1 0
76 73 1 6
19 20 1 0
77 83 1 1
9 10 1 0
78 84 1 6
20 21 1 0
79 85 1 0
7 5 1 0
79 86 1 1
87 88 1 0
39 44 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
21 22 1 0
87 92 1 0
88 89 1 0
89 90 1 0
90 91 1 0
91 92 1 0
39 45 1 1
87 93 1 1
45 1 1 0
93 94 1 0
10 11 2 0
88 95 1 6
40 46 1 6
89 96 1 1
22 23 1 0
90 97 1 6
91 13 1 1
98 99 1 0
41 47 1 1
2 3 1 0
42 48 1 6
23 24 1 0
43 49 1 0
11 12 1 0
98103 1 0
99100 1 0
100101 1 0
101102 1 0
102103 1 0
43 50 1 1
98104 1 1
51 52 1 0
99105 1 6
23 25 2 0
100106 1 1
12 7 2 0
101107 1 6
102 95 1 0
23 26 2 0
102108 1 1
109110 1 0
5 6 2 0
24 27 2 0
6 3 1 0
51 56 1 0
52 53 1 0
53 54 1 0
109114 1 0
110111 1 0
111112 1 0
112113 1 0
113114 1 0
54 55 1 0
109115 1 1
55 56 1 0
115116 1 0
110 85 1 6
27 28 1 0
111117 1 1
51 57 1 1
112118 1 6
113105 1 0
13 14 1 0
113119 1 1
57 58 1 0
104120 1 0
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 1687.82 | Molecular Weight (Monoisotopic): 1686.5637 | 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: ┄ |
| 1. Oka H, Koyama T, Hatano K, Matsuoka K.. (2012) Synthetic studies of bi-fluorescence-labeled maltooligosaccharides as substrates for α-amylase on the basis of fluorescence resonance energy transfer (FRET)., 20 (1): [PMID:22100259] [10.1016/j.bmc.2011.10.065] |
Source(1):