| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4641718
Max Phase: Preclinical
Molecular Formula: C26H29N3O2
Molecular Weight: 415.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccccc1N1CCN(CCCOc2cccc3[nH]c4ccccc4c23)CC1
Standard InChI: InChI=1S/C26H29N3O2/c1-30-24-12-5-4-11-23(24)29-17-15-28(16-18-29)14-7-19-31-25-13-6-10-22-26(25)20-8-2-3-9-21(20)27-22/h2-6,8-13,27H,7,14-19H2,1H3
Standard InChI Key: RRLKVORMCWCCJB-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
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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 |
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Properties
| Molecular Weight: 415.54 | Molecular Weight (Monoisotopic): 415.2260 | AlogP: 4.92 | #Rotatable Bonds: 7 |
| Polar Surface Area: 40.73 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.71 | CX LogP: 4.59 | CX LogD: 4.11 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.44 | Np Likeness Score: -0.76 |
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):