| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2229329
Max Phase: Preclinical
Molecular Formula: C11H15N5O4
Molecular Weight: 281.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=N/N(C)/C(N)=N/[N+](=O)[O-])cc1OC
Standard InChI: InChI=1S/C11H15N5O4/c1-15(11(12)14-16(17)18)13-7-8-4-5-9(19-2)10(6-8)20-3/h4-7H,1-3H3,(H2,12,14)/b13-7+
Standard InChI Key: RIUJYZDOXGPIIA-NTUHNPAUSA-N
Associated Targets(non-human)
Brevicoryne brassicae 33 Activities
Myzus persicae 1112 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 281.27 | Molecular Weight (Monoisotopic): 281.1124 | AlogP: 0.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 115.58 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.84 | CX Basic pKa: 2.03 | CX LogP: 0.55 | CX LogD: 0.55 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.36 | Np Likeness Score: -0.62 |
References
| 1. Su W, Zhou Y, Ma Y, Wang L, Zhang Z, Rui C, Duan H, Qin Z.. (2012) N'-Nitro-2-hydrocarbylidenehydrazinecarboximidamides: design, synthesis, crystal structure, insecticidal activity, and structure-activity relationships., 60 (20): [PMID:22546079] [10.1021/jf300616x] |
Source
Source(1):