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ID: ALA4282335
Max Phase: Preclinical
Molecular Formula: C17H14N2O5
Molecular Weight: 326.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(Nc1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O
Standard InChI: InChI=1S/C17H14N2O5/c1-10(18-11-6-8-12(9-7-11)19(22)23)15-16(20)13-4-2-3-5-14(13)24-17(15)21/h2-10,18,20H,1H3
Standard InChI Key: JBAVFVKIGRGNEF-UHFFFAOYSA-N
Associated Targets(non-human)
Bacillus mycoides 84 Activities
Bacillus subtilis 32866 Activities
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Micrococcus luteus 7463 Activities
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Staphylococcus aureus 210822 Activities
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Azotobacter chroococcum 2 Activities
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Enterobacter cloacae 7976 Activities
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Pectobacterium carotovorum 295 Activities
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Escherichia coli 133304 Activities
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Klebsiella pneumoniae 43867 Activities
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Pseudomonas fluorescens 1630 Activities
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Pseudomonas syringae 110 Activities
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Pseudomonas savastanoi pv. phaseolicola 86 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: 326.31 | Molecular Weight (Monoisotopic): 326.0903 | AlogP: 3.58 | #Rotatable Bonds: 4 |
| Polar Surface Area: 105.61 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.11 | CX Basic pKa: 1.63 | CX LogP: 2.47 | CX LogD: 0.28 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.43 | Np Likeness Score: -0.65 |
References
| 1. Martelli G, Giacomini D.. (2018) Antibacterial and antioxidant activities for natural and synthetic dual-active compounds., 158 [PMID:30205261] [10.1016/j.ejmech.2018.09.009] |
Source
Source(1):