| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4648268
Max Phase: Preclinical
Molecular Formula: C25H23N3O2
Molecular Weight: 397.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc2cccc(NCC(O)COc3cccc4[nH]c5ccccc5c34)c2n1
Standard InChI: InChI=1S/C25H23N3O2/c1-16-12-13-17-6-4-10-22(25(17)27-16)26-14-18(29)15-30-23-11-5-9-21-24(23)19-7-2-3-8-20(19)28-21/h2-13,18,26,28-29H,14-15H2,1H3
Standard InChI Key: QGSKHHYYEDLHCI-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: 397.48 | Molecular Weight (Monoisotopic): 397.1790 | AlogP: 5.03 | #Rotatable Bonds: 6 |
| Polar Surface Area: 70.17 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.42 | CX LogP: 3.87 | CX LogD: 3.87 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.38 | Np Likeness Score: -0.60 |
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):