ID: ALA2368684
PubChem CID: 73345336
Max Phase: Preclinical
Molecular Formula: C33H43N3O21P2
Molecular Weight: 879.66
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc2ccc(COC(=O)COCCOCC(=O)NC[C@@H]3O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](n5ccc(=O)[nH]c5=O)[C@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@H]3O)cc2c1
Standard InChI: InChI=1S/C33H43N3O21P2/c1-17-2-4-19-5-3-18(11-20(19)10-17)13-52-25(39)16-51-9-8-50-15-24(38)34-12-21-26(40)28(42)30(44)32(55-21)56-59(48,49)57-58(46,47)53-14-22-27(41)29(43)31(54-22)36-7-6-23(37)35-33(36)45/h2-7,10-11,21-22,26-32,40-44H,8-9,12-16H2,1H3,(H,34,38)(H,46,47)(H,48,49)(H,35,37,45)/t21-,22+,26-,27+,28-,29+,30-,31+,32+/m0/s1
Standard InChI Key: HOJYPGNKUBGHDR-RMYPCDAUSA-N
Molfile:
RDKit 2D
59 63 0 0 0 0 0 0 0 0999 V2000
-2.4516 -3.1949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1161 -3.9485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9667 -2.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7784 -5.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3495 -5.3530 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.3023 -1.7737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5286 -4.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3091 -4.1201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7784 -6.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9206 -5.3530 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.6350 -5.7655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0640 -4.9405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4929 -6.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2721 -3.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4929 -4.9405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2229 -4.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9765 -5.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2074 -6.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2074 -5.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6077 -2.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1227 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9244 -4.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5084 -5.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1462 -2.6137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2061 -4.9405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7620 -6.0675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3508 -4.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5081 -6.0675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3521 -5.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9219 -4.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6363 -5.3530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.9244 -4.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2100 -5.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6389 -5.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4583 -0.9338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9370 -4.6386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3508 -4.1155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3521 -6.1780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3490 -4.7492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0666 -4.9405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3331 -4.6386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0640 -6.5905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4929 -7.4155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6389 -3.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2100 -3.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1481 -6.0831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9219 -6.5905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4955 -4.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3534 -4.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7810 -5.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4955 -4.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3534 -4.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0653 -5.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6376 -4.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9231 -5.3530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7797 -4.9405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0679 -5.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2087 -4.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4942 -5.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
3 1 1 0
4 12 1 1
5 11 1 0
6 3 1 0
7 2 1 0
8 2 1 0
9 4 1 0
10 25 1 0
11 10 1 0
12 5 1 0
13 9 1 0
14 1 1 0
15 4 1 0
16 8 1 0
17 7 1 0
18 19 1 0
19 15 1 0
20 14 2 0
21 20 1 0
22 33 1 0
16 23 1 6
24 3 2 0
25 23 1 0
26 5 2 0
27 31 1 0
28 10 2 0
29 54 1 0
19 30 1 1
31 30 1 0
32 45 1 0
33 48 2 0
34 22 2 0
35 21 2 0
36 5 1 0
37 27 2 0
38 29 2 0
7 39 1 1
40 29 1 0
41 10 1 0
9 42 1 6
13 43 1 6
44 32 2 0
45 51 2 0
17 46 1 1
18 47 1 6
48 50 1 0
49 34 1 0
50 40 1 0
51 48 1 0
52 44 1 0
53 27 1 0
54 55 1 0
55 58 1 0
56 53 1 0
57 49 1 0
58 59 1 0
59 56 1 0
6 21 1 0
16 17 1 0
18 13 1 0
32 22 1 0
49 52 2 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: 879.66 | Molecular Weight (Monoisotopic): 879.1864 | AlogP: -2.43 | #Rotatable Bonds: 19 |
| Polar Surface Area: 350.62 | Molecular Species: ACID | HBA: 20 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 24 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.73 | CX Basic pKa: ┄ | CX LogP: -2.65 | CX LogD: -7.40 |
| Aromatic Rings: 3 | Heavy Atoms: 59 | QED Weighted: 0.03 | Np Likeness Score: 0.44 |
| 1. Takaya K, Nagahori N, Kurogochi M, Furuike T, Miura N, Monde K, Lee YC, Nishimura S.. (2005) Rational design, synthesis, and characterization of novel inhibitors for human beta1,4-galactosyltransferase., 48 (19): [PMID:16162007] [10.1021/jm0504297] |
Source(1):