| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5288322
Max Phase: Preclinical
Molecular Formula: C25H23IO6
Molecular Weight: 546.36
Associated Items:
Representations
Canonical SMILES: COc1cc([C@@H]2Oc3cc(/C=C/c4ccc(I)cc4)ccc3O[C@H]2CO)cc(OC)c1O
Standard InChI: InChI=1S/C25H23IO6/c1-29-21-12-17(13-22(30-2)24(21)28)25-23(14-27)31-19-10-7-16(11-20(19)32-25)4-3-15-5-8-18(26)9-6-15/h3-13,23,25,27-28H,14H2,1-2H3/b4-3+/t23-,25-/m0/s1
Standard InChI Key: ZJNSKLUFNFDWFN-BGQDKLJESA-N
Associated Targets(Human)
HT-29 (80576 Activities)
HCT-116 (91556 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 546.36 | Molecular Weight (Monoisotopic): 546.0539 | AlogP: 5.06 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.30 | CX Basic pKa: | CX LogP: 5.29 | CX LogD: 5.28 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.33 | Np Likeness Score: 0.92 |
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):