ID: ALA4475864
PubChem CID: 155538099
Max Phase: Preclinical
Molecular Formula: C46H64N2O4
Molecular Weight: 709.03
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)NCCNC(=O)c3ccc(OCc4ccccc4)cc3)CC[C@]3(C)C(=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/c1-30-19-24-46(41(51)48-28-27-47-40(50)33-13-15-34(16-14-33)52-29-32-11-9-8-10-12-32)26-25-44(6)35(39(46)31(30)2)17-18-37-43(5)22-21-38(49)42(3,4)36(43)20-23-45(37,44)7/h8-17,30-31,36-39,49H,18-29H2,1-7H3,(H,47,50)(H,48,51)/t30-,31+,36+,37-,38+,39+,43+,44-,45-,46+/m1/s1
Standard InChI Key: UHUBPMVMHRKRSO-KESRVIAUSA-N
Molfile:
RDKit 2D
55 61 0 0 0 0 0 0 0 0999 V2000
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41.4165 -27.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.1247 -27.5508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42.8319 -27.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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47.0745 -29.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.7824 -29.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48.4900 -29.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48.4853 -28.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.7769 -28.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.6281 -24.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.1947 -25.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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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: 8 |
| 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: 0.78 | CX LogP: 8.44 | CX LogD: 8.44 |
| Aromatic Rings: 2 | Heavy Atoms: 52 | QED Weighted: 0.19 | Np Likeness Score: 1.46 |
| 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):