| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5275878
Max Phase: Preclinical
Molecular Formula: C28H25NO6
Molecular Weight: 471.51
Associated Items:
Representations
Canonical SMILES: COc1cc([C@@H]2Oc3cc(/C=C/c4ccc5ccccc5n4)ccc3O[C@H]2CO)cc(OC)c1O
Standard InChI: InChI=1S/C28H25NO6/c1-32-24-14-19(15-25(33-2)27(24)31)28-26(16-30)34-22-12-8-17(13-23(22)35-28)7-10-20-11-9-18-5-3-4-6-21(18)29-20/h3-15,26,28,30-31H,16H2,1-2H3/b10-7+/t26-,28-/m0/s1
Standard InChI Key: OZTBPXVWSKBXDQ-ARFDUNJTSA-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 |
|---|
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: 471.51 | Molecular Weight (Monoisotopic): 471.1682 | AlogP: 5.00 | #Rotatable Bonds: 6 |
| Polar Surface Area: 90.27 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.30 | CX Basic pKa: 4.02 | CX LogP: 4.75 | CX LogD: 4.75 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.41 | Np Likeness Score: 0.77 |
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):