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ID: ALA2281536
Max Phase: Preclinical
Molecular Formula: C12H13N3O
Molecular Weight: 215.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)C1(/N=N/c2cccc(C)c2)N=C1C
Standard InChI: InChI=1S/C12H13N3O/c1-8-5-4-6-11(7-8)14-15-12(10(3)16)9(2)13-12/h4-7H,1-3H3/b15-14+
Standard InChI Key: VFJYRGCTVNEZIZ-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: 215.26 | Molecular Weight (Monoisotopic): 215.1059 | AlogP: 2.84 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.15 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.65 | CX LogD: 3.65 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.72 | Np Likeness Score: -0.59 |
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):