| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5281365
Max Phase: Preclinical
Molecular Formula: C23H18Br2O6
Molecular Weight: 550.20
Associated Items:
Representations
Canonical SMILES: OC[C@@H]1Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2O[C@H]1c1cc(Br)c(O)c(Br)c1
Standard InChI: InChI=1S/C23H18Br2O6/c24-17-8-14(9-18(25)22(17)29)23-21(11-26)30-19-4-3-12(7-20(19)31-23)1-2-13-5-15(27)10-16(28)6-13/h1-10,21,23,26-29H,11H2/b2-1+/t21-,23-/m0/s1
Standard InChI Key: XLAHCNCUWUOXFV-FTAYXUKASA-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 |
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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: 550.20 | Molecular Weight (Monoisotopic): 547.9470 | AlogP: 5.37 | #Rotatable Bonds: 4 |
| Polar Surface Area: 99.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.72 | CX Basic pKa: | CX LogP: 5.61 | CX LogD: 4.84 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.33 | Np Likeness Score: 1.31 |
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):