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ID: ALA2281603
Max Phase: Preclinical
Molecular Formula: C12H11N3O3
Molecular Weight: 245.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)C1(/N=N/c2cccc(C(=O)O)c2)N=C1C
Standard InChI: InChI=1S/C12H11N3O3/c1-7-12(13-7,8(2)16)15-14-10-5-3-4-9(6-10)11(17)18/h3-6H,1-2H3,(H,17,18)/b15-14+
Standard InChI Key: WGRFFTWOWVHXIY-CCEZHUSRSA-N
Associated Targets(non-human)
Bacillus subtilis (32866 Activities)
Staphylococcus aureus (210822 Activities)
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Brevundimonas diminuta (78 Activities)
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Escherichia coli (133304 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: 245.24 | Molecular Weight (Monoisotopic): 245.0800 | AlogP: 2.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 91.45 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.54 | CX Basic pKa: | CX LogP: 2.79 | CX LogD: 0.02 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.82 | Np Likeness Score: -0.22 |
References
| 1. Sahu V, Sharma P, Kumar A. (2013) Synthesis and QSAR modeling 1-[3-methyl-2-(aryldiazenyl)-2H-aziren-2-yl]ethanones as potential antibacterial agents, 22 (5): [10.1007/s00044-012-0242-4] |
Source
Source(1):