| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5279155
Max Phase: Preclinical
Molecular Formula: C26H23F3O6
Molecular Weight: 488.46
Associated Items:
Representations
Canonical SMILES: COc1cc([C@@H]2Oc3cc(/C=C/c4ccc(C(F)(F)F)cc4)ccc3O[C@H]2CO)cc(OC)c1O
Standard InChI: InChI=1S/C26H23F3O6/c1-32-21-12-17(13-22(33-2)24(21)31)25-23(14-30)34-19-10-7-16(11-20(19)35-25)4-3-15-5-8-18(9-6-15)26(27,28)29/h3-13,23,25,30-31H,14H2,1-2H3/b4-3+/t23-,25-/m0/s1
Standard InChI Key: SIHQWXUJPCSKBQ-BGQDKLJESA-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: 488.46 | Molecular Weight (Monoisotopic): 488.1447 | AlogP: 5.47 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.30 | CX Basic pKa: | CX LogP: 5.24 | CX LogD: 5.23 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.45 | 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):