| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5279120
Max Phase: Preclinical
Molecular Formula: C29H31NO8
Molecular Weight: 521.57
Associated Items:
Representations
Canonical SMILES: COc1cc([C@@H]2Oc3cc(/C=C/c4cc(O)cc(O)c4)ccc3O[C@H]2CNC(=O)C(C)C)cc(OC)c1O
Standard InChI: InChI=1S/C29H31NO8/c1-16(2)29(34)30-15-26-28(19-12-24(35-3)27(33)25(13-19)36-4)38-23-11-17(7-8-22(23)37-26)5-6-18-9-20(31)14-21(32)10-18/h5-14,16,26,28,31-33H,15H2,1-4H3,(H,30,34)/b6-5+/t26-,28-/m0/s1
Standard InChI Key: MWWPSNLYKUHUEN-FCUWUQBFSA-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: 521.57 | Molecular Weight (Monoisotopic): 521.2050 | AlogP: 4.64 | #Rotatable Bonds: 8 |
| Polar Surface Area: 126.71 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.57 | CX Basic pKa: | CX LogP: 4.71 | CX LogD: 4.68 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.32 | Np Likeness Score: 0.80 |
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):