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ID: ALA2229332
Max Phase: Preclinical
Molecular Formula: C14H12ClFN6O2
Molecular Weight: 350.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N/C(=N\[N+](=O)[O-])N(Cc1ccc(Cl)nc1)/N=C/c1ccc(F)cc1
Standard InChI: InChI=1S/C14H12ClFN6O2/c15-13-6-3-11(7-18-13)9-21(14(17)20-22(23)24)19-8-10-1-4-12(16)5-2-10/h1-8H,9H2,(H2,17,20)/b19-8+
Standard InChI Key: KVPKTWWQEQMLMI-UFWORHAWSA-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: 350.74 | Molecular Weight (Monoisotopic): 350.0694 | AlogP: 2.22 | #Rotatable Bonds: 5 |
| Polar Surface Area: 110.01 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.73 | CX Basic pKa: 1.24 | CX LogP: 2.34 | CX LogD: 2.34 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.29 | Np Likeness Score: -1.47 |
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):