| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2229333
Max Phase: Preclinical
Molecular Formula: C12H11ClN6O3
Molecular Weight: 322.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N/C(=N\[N+](=O)[O-])N(Cc1ccc(Cl)nc1)/N=C/c1ccco1
Standard InChI: InChI=1S/C12H11ClN6O3/c13-11-4-3-9(6-15-11)8-18(12(14)17-19(20)21)16-7-10-2-1-5-22-10/h1-7H,8H2,(H2,14,17)/b16-7+
Standard InChI Key: UEZYKDMHORKJSC-FRKPEAEDSA-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 |
|---|
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: 322.71 | Molecular Weight (Monoisotopic): 322.0581 | AlogP: 1.67 | #Rotatable Bonds: 5 |
| Polar Surface Area: 123.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.72 | CX Basic pKa: | CX LogP: 1.25 | CX LogD: 1.25 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.29 | Np Likeness Score: -1.39 |
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):