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ID: ALA3121291
Max Phase: Preclinical
Molecular Formula: C26H24N2O
Molecular Weight: 380.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(CNc2ccc(Oc3ccc(NCc4ccccc4)cc3)cc2)cc1
Standard InChI: InChI=1S/C26H24N2O/c1-3-7-21(8-4-1)19-27-23-11-15-25(16-12-23)29-26-17-13-24(14-18-26)28-20-22-9-5-2-6-10-22/h1-18,27-28H,19-20H2
Standard InChI Key: PQHCWBUQFZUWNE-UHFFFAOYSA-N
Associated Targets(Human)
IMR-32 1082 Activities
Hep 3B2 2332 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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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: 380.49 | Molecular Weight (Monoisotopic): 380.1889 | AlogP: 6.70 | #Rotatable Bonds: 8 |
| Polar Surface Area: 33.29 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.68 | CX LogP: 5.87 | CX LogD: 5.87 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.36 | Np Likeness Score: -0.57 |
References
| 1. Singh VK, Kadu R, Roy H.. (2014) 4,4'-Diaminodiphenyl ether derivatives: synthesis, spectral, optical, thermal characterization and in-vitro cytotoxicity against Hep 3B and IMR 32 human cell lines., 74 [PMID:24531196] [10.1016/j.ejmech.2013.12.035] |
Source
Source(1):