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ID: ALA3121294
Max Phase: Preclinical
Molecular Formula: C34H24N2O
Molecular Weight: 476.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C(=N/c1ccc(Oc2ccc(/N=C/c3cccc4ccccc34)cc2)cc1)\c1cccc2ccccc12
Standard InChI: InChI=1S/C34H24N2O/c1-3-13-33-25(7-1)9-5-11-27(33)23-35-29-15-19-31(20-16-29)37-32-21-17-30(18-22-32)36-24-28-12-6-10-26-8-2-4-14-34(26)28/h1-24H/b35-23+,36-24+
Standard InChI Key: YEAIRGSDWLLYAL-VJTPSNAYSA-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: 476.58 | Molecular Weight (Monoisotopic): 476.1889 | AlogP: 9.29 | #Rotatable Bonds: 6 |
| Polar Surface Area: 33.95 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.97 | CX LogP: 9.20 | CX LogD: 9.20 |
| Aromatic Rings: 6 | Heavy Atoms: 37 | QED Weighted: 0.22 | 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):