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ID: ALA2297086
Max Phase: Preclinical
Molecular Formula: C21H17NO2
Molecular Weight: 315.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(N2C(=O)CC3c4ccc5ccccc5c4OC32)cc1
Standard InChI: InChI=1S/C21H17NO2/c1-13-6-9-15(10-7-13)22-19(23)12-18-17-11-8-14-4-2-3-5-16(14)20(17)24-21(18)22/h2-11,18,21H,12H2,1H3
Standard InChI Key: ZVIQOTVYEXMPTC-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: 315.37 | Molecular Weight (Monoisotopic): 315.1259 | AlogP: 4.39 | #Rotatable Bonds: 1 |
| Polar Surface Area: 29.54 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.19 | CX LogD: 4.19 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.67 | Np Likeness Score: 0.09 |
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):