| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266597
Max Phase: Preclinical
Molecular Formula: C27H27NO7
Molecular Weight: 477.51
Associated Items:
Representations
Canonical SMILES: COc1cc([C@@H]2Oc3cc(/C=C/c4ccc(NC(C)=O)cc4)ccc3O[C@H]2CO)cc(OC)c1O
Standard InChI: InChI=1S/C27H27NO7/c1-16(30)28-20-9-6-17(7-10-20)4-5-18-8-11-21-22(12-18)35-27(25(15-29)34-21)19-13-23(32-2)26(31)24(14-19)33-3/h4-14,25,27,29,31H,15H2,1-3H3,(H,28,30)/b5-4+/t25-,27-/m0/s1
Standard InChI Key: YPUVZAHQKPEALF-ANAVLEHSSA-N
Associated Targets(Human)
HT-29 (80576 Activities)
HCT-116 (91556 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 477.51 | Molecular Weight (Monoisotopic): 477.1788 | AlogP: 4.41 | #Rotatable Bonds: 7 |
| Polar Surface Area: 106.48 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.30 | CX Basic pKa: | CX LogP: 3.60 | CX LogD: 3.59 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.43 | Np Likeness Score: 0.76 |
References
| 1. Yao L, Cai W, Chen S, Wang A, Wang X, Zhao C, Shou C, Jia Y.. (2023) Design, syntheses and biological evaluation of natural product aiphanol derivatives and analogues: Discovery of potent anticancer agents., 90 [PMID:37182611] [10.1016/j.bmcl.2023.129326] |
Source
Source(1):