| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2229327
Max Phase: Preclinical
Molecular Formula: C12H17N5O2
Molecular Weight: 263.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCN(/N=C/c1ccccc1)/C(N)=N/[N+](=O)[O-]
Standard InChI: InChI=1S/C12H17N5O2/c1-2-3-9-16(12(13)15-17(18)19)14-10-11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3,(H2,13,15)/b14-10+
Standard InChI Key: FMHHXSFBJGGHMH-GXDHUFHOSA-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 |
|---|
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: 263.30 | Molecular Weight (Monoisotopic): 263.1382 | AlogP: 1.63 | #Rotatable Bonds: 6 |
| Polar Surface Area: 97.12 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.80 | CX Basic pKa: 2.55 | CX LogP: 2.19 | CX LogD: 2.19 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.36 | Np Likeness Score: -0.86 |
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):