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ID: ALA2281528
Max Phase: Preclinical
Molecular Formula: C11H10N4O3
Molecular Weight: 246.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)C1(/N=N/c2ccc([N+](=O)[O-])cc2)N=C1C
Standard InChI: InChI=1S/C11H10N4O3/c1-7-11(12-7,8(2)16)14-13-9-3-5-10(6-4-9)15(17)18/h3-6H,1-2H3/b14-13+
Standard InChI Key: SHMNJXDBFGZEHF-BUHFOSPRSA-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: 246.23 | Molecular Weight (Monoisotopic): 246.0753 | AlogP: 2.44 | #Rotatable Bonds: 4 |
| Polar Surface Area: 97.29 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.08 | CX LogD: 3.08 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.46 | Np Likeness Score: -0.80 |
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):