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ID: ALA2229328
Max Phase: Preclinical
Molecular Formula: C11H12ClN5O2
Molecular Weight: 281.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCN(/N=C/c1ccccc1Cl)/C(N)=N/[N+](=O)[O-]
Standard InChI: InChI=1S/C11H12ClN5O2/c1-2-7-16(11(13)15-17(18)19)14-8-9-5-3-4-6-10(9)12/h2-6,8H,1,7H2,(H2,13,15)/b14-8+
Standard InChI Key: BABFRSUYVSWYBU-RIYZIHGNSA-N
Associated Targets(non-human)
Brevicoryne brassicae 33 Activities
Myzus persicae 1112 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: 281.70 | Molecular Weight (Monoisotopic): 281.0680 | AlogP: 1.67 | #Rotatable Bonds: 5 |
| 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: 13.74 | CX Basic pKa: 1.40 | CX LogP: 2.20 | CX LogD: 2.20 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.29 | Np Likeness Score: -1.22 |
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):