| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2281534
Max Phase: Preclinical
Molecular Formula: C12H13N3O2
Molecular Weight: 231.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(/N=N/C2(C(C)=O)N=C2C)c1
Standard InChI: InChI=1S/C12H13N3O2/c1-8-12(13-8,9(2)16)15-14-10-5-4-6-11(7-10)17-3/h4-7H,1-3H3/b15-14+
Standard InChI Key: WCLXWRCYLYNUOH-CCEZHUSRSA-N
Associated Targets(non-human)
Bacillus subtilis (32866 Activities)
Staphylococcus aureus (210822 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Brevundimonas diminuta (78 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Escherichia coli (133304 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 231.25 | Molecular Weight (Monoisotopic): 231.1008 | AlogP: 2.54 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.38 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.98 | CX LogD: 2.98 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.75 | Np Likeness Score: -0.43 |
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):