ID: ALA414997
PubChem CID: 10079990
Max Phase: Preclinical
Molecular Formula: C60H66NNa2O19P
Molecular Weight: 1138.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)CC(C)(C)c4c(C)cc(C)cc4OP(=O)([O-])[O-])[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.[Na+].[Na+]
Standard InChI: InChI=1S/C60H68NO19P.2Na/c1-32-26-33(2)45(40(27-32)80-81(71,72)73)56(6,7)30-44(65)77-49(47(37-20-14-11-15-21-37)61-53(67)38-22-16-12-17-23-38)55(69)76-41-29-60(70)52(78-54(68)39-24-18-13-19-25-39)50-58(10,42(64)28-43-59(50,31-74-43)79-36(5)63)51(66)48(75-35(4)62)46(34(41)3)57(60,8)9;;/h11-27,41-43,47-50,52,64,70H,28-31H2,1-10H3,(H,61,67)(H2,71,72,73);;/q;2*+1/p-2/t41-,42-,43+,47-,48+,49+,50-,52-,58+,59-,60+;;/m0../s1
Standard InChI Key: LIYBDOOJXCPVMC-MTASYCBLSA-L
Molfile:
RDKit 2D
85 90 0 0 0 0 0 0 0 0999 V2000
0.0542 -7.4542 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0
3.7917 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8167 -2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3625 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3625 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5167 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7542 -3.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0667 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2083 -1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4833 -5.0250 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
0.9417 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4958 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9417 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2125 -2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9250 -0.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6625 -3.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9208 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6333 -3.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9125 -5.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6333 -4.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6458 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3167 -4.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2250 -1.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2125 -3.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3375 -5.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2125 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4917 -3.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9250 -2.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1958 -4.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2083 -2.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9208 -2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0667 0.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9208 -3.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2042 -4.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7792 0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0167 -0.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2292 -4.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4833 -5.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9125 -5.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3375 -5.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0625 -5.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4958 -0.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3583 -0.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0000 -4.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4292 -2.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6458 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2167 -5.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7208 -1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6333 -2.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6333 -6.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1917 -5.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 0.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0042 -0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -0.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7667 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0750 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6417 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4583 -3.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3458 -3.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0583 -4.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9250 -3.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7792 1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4625 -5.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8792 -5.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9333 1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3583 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3083 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9458 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6333 -7.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3708 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1083 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7333 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3667 -6.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7875 -6.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9333 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0250 -6.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3208 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6500 2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8167 -3.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0094 -2.3365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1917 -6.2667 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0
3 5 1 0
4 9 1 0
5 2 1 0
6 10 1 0
7 6 1 0
8 2 1 0
9 5 1 0
10 8 1 0
11 15 1 0
12 6 2 0
13 33 1 0
14 4 1 0
15 27 1 0
16 12 1 0
17 2 1 0
18 30 1 0
21 19 1 6
9 20 1 6
21 11 1 0
22 37 1 0
23 24 2 0
24 22 1 0
25 19 1 0
26 20 1 0
16 27 1 6
3 28 1 0
29 24 1 0
30 17 1 0
3 31 1 6
18 32 1 0
33 23 1 0
11 34 1 6
35 34 1 0
10 36 1 1
37 35 1 0
38 31 1 0
39 36 1 0
40 8 2 0
41 13 1 0
42 13 1 0
43 23 1 0
44 29 2 0
45 13 2 0
46 15 2 0
47 25 2 0
48 26 2 0
4 49 1 1
50 25 1 0
51 26 1 0
52 21 1 0
53 35 2 0
54 44 1 0
55 38 2 0
56 39 2 0
2 57 1 1
17 58 1 1
7 59 1 0
7 60 1 0
61 12 1 0
62 22 1 0
63 22 1 0
64 29 1 0
65 38 1 0
66 39 1 0
67 51 2 0
68 51 1 0
69 50 2 0
70 50 1 0
71 52 2 0
72 52 1 0
73 54 1 0
74 70 2 0
75 71 1 0
76 72 2 0
77 67 1 0
78 68 2 0
79 69 1 0
80 78 1 0
81 76 1 0
82 74 1 0
5 83 1 6
18 3 1 0
32 28 1 0
7 4 1 0
16 14 1 0
80 77 2 0
81 75 2 0
82 79 2 0
54 43 2 0
18 84 1 6
M CHG 4 1 1 41 -1 42 -1 85 1
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: 1138.17 | Molecular Weight (Monoisotopic): 1137.4123 | 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. Ueda Y, Mikkilineni AB, Knipe JO, Rose WC, Casazza AM, Vyas DM. (1993) Novel water soluble phosphate prodrugs of taxol possessing in vivo antitumor activity, 3 (8): [10.1016/S0960-894X(00)80058-X] |
Source(1):