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ID: ALA2146592
Max Phase: Preclinical
Molecular Formula: C18H14N2O2
Molecular Weight: 290.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc(-c3ccc4[nH]ccc4c3)on2)cc1
Standard InChI: InChI=1S/C18H14N2O2/c1-21-15-5-2-12(3-6-15)17-11-18(22-20-17)14-4-7-16-13(10-14)8-9-19-16/h2-11,19H,1H3
Standard InChI Key: GROHNVHKRDXIRA-UHFFFAOYSA-N
Associated Targets(Human)
Calu-3 339 Activities
COLO 320 353 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: 290.32 | Molecular Weight (Monoisotopic): 290.1055 | AlogP: 4.50 | #Rotatable Bonds: 3 |
| Polar Surface Area: 51.05 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.37 | CX LogP: 3.88 | CX LogD: 3.88 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.60 | Np Likeness Score: -1.02 |
References
| 1. Md Tohid SF, Ziedan NI, Stefanelli F, Fogli S, Westwell AD.. (2012) Synthesis and evaluation of indole-containing 3,5-diarylisoxazoles as potential pro-apoptotic antitumour agents., 56 [PMID:22955095] [10.1016/j.ejmech.2012.08.009] |
Source
Source(1):