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ID: ALA2297083
Max Phase: Preclinical
Molecular Formula: C20H14N2O4
Molecular Weight: 346.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CC2c3ccc4ccccc4c3OC2N1c1cccc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C20H14N2O4/c23-18-11-17-16-9-8-12-4-1-2-7-15(12)19(16)26-20(17)21(18)13-5-3-6-14(10-13)22(24)25/h1-10,17,20H,11H2
Standard InChI Key: XDNJVQXZJWNULB-UHFFFAOYSA-N
Associated Targets(non-human)
Alternaria 24 Activities
Fusarium graminearum 1554 Activities
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Micrococcus luteus 7463 Activities
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Escherichia coli 133304 Activities
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Staphylococcus aureus 210822 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: 346.34 | Molecular Weight (Monoisotopic): 346.0954 | AlogP: 3.99 | #Rotatable Bonds: 2 |
| Polar Surface Area: 72.68 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.61 | CX LogD: 3.61 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.52 | Np Likeness Score: -0.36 |
References
| 1. Soman SS, Thaker TH. (2013) Synthesis of tetracyclic aza-/oxa-naphthalen-8-ones and their antimicrobial activity, 22 (9): [10.1007/s00044-012-0425-z] |
Source
Source(1):