| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4647396
Max Phase: Preclinical
Molecular Formula: C24H27NO4
Molecular Weight: 393.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccccc1OCCNCC(O)COc1ccc(-c2ccccc2)cc1
Standard InChI: InChI=1S/C24H27NO4/c1-27-23-9-5-6-10-24(23)28-16-15-25-17-21(26)18-29-22-13-11-20(12-14-22)19-7-3-2-4-8-19/h2-14,21,25-26H,15-18H2,1H3
Standard InChI Key: YZGXWNKKKRJRMW-UHFFFAOYSA-N
Associated Targets(Human)
SK-MEL-5 47095 Activities
SK-MEL-28 48833 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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A-375 9258 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: Unknown | 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: 393.48 | Molecular Weight (Monoisotopic): 393.1940 | AlogP: 3.77 | #Rotatable Bonds: 11 |
| Polar Surface Area: 59.95 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.74 | CX LogP: 3.95 | CX LogD: 2.60 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: -0.46 |
References
| 1. Chang Q, Long J, Hu L, Chen Z, Li Q, Hu G.. (2020) Drug repurposing and rediscovery: Design, synthesis and preliminary biological evaluation of 1-arylamino-3-aryloxypropan-2-ols as anti-melanoma agents., 28 (9): [PMID:32216987] [10.1016/j.bmc.2020.115404] |
Source
Source(1):