| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4638494
Max Phase: Preclinical
Molecular Formula: C24H26N4O2
Molecular Weight: 402.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: OC(COc1cccc2[nH]c3ccccc3c12)CN1CCN(c2ccccn2)CC1
Standard InChI: InChI=1S/C24H26N4O2/c29-18(16-27-12-14-28(15-13-27)23-10-3-4-11-25-23)17-30-22-9-5-8-21-24(22)19-6-1-2-7-20(19)26-21/h1-11,18,26,29H,12-17H2
Standard InChI Key: UNLURZYRMFQZBM-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: 402.50 | Molecular Weight (Monoisotopic): 402.2056 | AlogP: 3.28 | #Rotatable Bonds: 6 |
| Polar Surface Area: 64.62 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.30 | CX LogP: 3.44 | CX LogD: 3.18 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.52 | Np Likeness Score: -1.12 |
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):