| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4646676
Max Phase: Preclinical
Molecular Formula: C24H26N4O
Molecular Weight: 386.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: c1ccc(N2CCN(CCCOc3cccc4[nH]c5ccccc5c34)CC2)nc1
Standard InChI: InChI=1S/C24H26N4O/c1-2-8-20-19(7-1)24-21(26-20)9-5-10-22(24)29-18-6-13-27-14-16-28(17-15-27)23-11-3-4-12-25-23/h1-5,7-12,26H,6,13-18H2
Standard InChI Key: ZGDYCFIZWJIIHT-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: 386.50 | Molecular Weight (Monoisotopic): 386.2107 | AlogP: 4.31 | #Rotatable Bonds: 6 |
| Polar Surface Area: 44.39 | 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: 7.69 | CX LogP: 4.13 | CX LogD: 3.66 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.50 | Np Likeness Score: -1.22 |
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):