ID: ALA4533654
PubChem CID: 155547284
Max Phase: Preclinical
Molecular Formula: C46H64N2O4
Molecular Weight: 709.03
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)NCCNC(=O)c3ccc(OCc4ccccc4)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Standard InChI: InChI=1S/C46H64N2O4/c1-30(2)34-19-24-46(41(51)48-28-27-47-40(50)32-13-15-33(16-14-32)52-29-31-11-9-8-10-12-31)26-25-44(6)35(39(34)46)17-18-37-43(5)22-21-38(49)42(3,4)36(43)20-23-45(37,44)7/h8-16,34-39,49H,1,17-29H2,2-7H3,(H,47,50)(H,48,51)/t34-,35+,36-,37+,38-,39+,43-,44+,45+,46-/m0/s1
Standard InChI Key: ZMSYURIMVWCSMR-LMNYVAITSA-N
Molfile:
RDKit 2D
56 62 0 0 0 0 0 0 0 0999 V2000
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34.3303 -6.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.6205 -6.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.1657 -4.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.4558 -5.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.0360 -5.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.1657 -3.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.7459 -4.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.0360 -5.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.8756 -3.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.0572 -2.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.5855 -3.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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36.4558 -3.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.3303 -4.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.7418 -3.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.7459 -6.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.5083 -2.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.8702 -2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.5855 -4.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.2004 -3.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.6204 -5.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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35.0319 -4.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.2953 -4.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.7641 -1.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.7418 -5.5429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
37.1657 -3.0748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
35.0360 -6.7728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
37.8756 -4.3088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
39.2964 -5.1384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40.0025 -3.9117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40.7108 -4.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.4179 -3.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.1262 -4.3174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42.8333 -3.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.5416 -4.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.8323 -3.0907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43.5406 -5.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.2480 -5.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.9562 -5.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.9524 -4.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.2444 -3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.6649 -5.5359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45.6671 -6.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.3759 -6.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.3730 -7.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.0809 -7.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.7885 -7.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.7837 -6.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.0752 -6.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
5 4 1 0
6 8 1 0
7 4 1 0
8 5 1 0
9 19 1 0
10 7 1 0
2 9 1 0
11 10 1 0
12 22 1 0
13 5 1 0
14 2 1 0
15 4 1 0
16 7 1 0
17 6 1 0
18 16 1 0
19 13 1 0
11 20 1 6
21 11 1 0
22 15 1 0
23 12 1 0
24 17 1 0
14 25 1 1
26 20 2 0
4 27 1 6
5 28 1 1
6 29 1 1
12 30 1 1
31 20 1 0
8 32 1 6
7 33 1 1
9 34 1 6
10 35 1 6
12 10 1 0
18 8 1 0
21 23 1 0
9 6 1 0
14 24 1 0
30 36 2 0
30 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
41 43 2 0
42 44 2 0
44 45 1 0
45 46 2 0
46 47 1 0
47 48 2 0
48 42 1 0
46 49 1 0
49 50 1 0
50 51 1 0
51 52 2 0
52 53 1 0
53 54 2 0
54 55 1 0
55 56 2 0
56 51 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: Unknown | 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: 709.03 | Molecular Weight (Monoisotopic): 708.4866 | AlogP: 9.13 | #Rotatable Bonds: 9 |
| Polar Surface Area: 87.66 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.53 | CX LogP: 8.50 | CX LogD: 8.50 |
| Aromatic Rings: 2 | Heavy Atoms: 52 | QED Weighted: 0.18 | Np Likeness Score: 1.43 |
| 1. Li H, Li M, Xu R, Wang S, Zhang Y, Zhang L, Zhou D, Xiao S.. (2019) Synthesis, structure activity relationship and in vitro anti-influenza virus activity of novel polyphenol-pentacyclic triterpene conjugates., 163 [PMID:30554131] [10.1016/j.ejmech.2018.12.006] |
Source(1):