ID: ALA2251730
Chembl Id: CHEMBL2251730
PubChem CID: 135532694
Max Phase: Preclinical
Molecular Formula: C7H8ClN5O2S
Molecular Weight: 261.69
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=[N+]([O-])/N=C1\NCCN1Cc1cnc(Cl)s1
Standard InChI: InChI=1S/C7H8ClN5O2S/c8-6-10-3-5(16-6)4-12-2-1-9-7(12)11-13(14)15/h3H,1-2,4H2,(H,9,11)
Standard InChI Key: OWRSHPAYDYCHSJ-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 261.69 | Molecular Weight (Monoisotopic): 261.0087 | AlogP: 0.75 | #Rotatable Bonds: 3 |
| Polar Surface Area: 83.66 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.41 | CX LogP: 0.63 | CX LogD: 0.63 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.64 | Np Likeness Score: -1.23 |
| 1. Wang Y, Yu R, Zhao X, Chen L, Wu C, Cang T, Wang Q.. (2012) Susceptibility of adult Trichogramma nubilale (Hymenoptera: Trichogrammatidae) to selected insecticides with different modes of action, 34 [10.1016/j.cropro.2011.12.007] |
| 2. Akamatsu M.. (2011) Importance of physicochemical properties for the design of new pesticides., 59 (7): [PMID:20879794] [10.1021/jf102525e] |
| 3. Kagabu S, Ishihara R, Hieda Y, Nishimura K, Naruse Y.. (2007) Insecticidal and neuroblocking potencies of variants of the imidazolidine moiety of imidacloprid-related neonicotinoids and the relationship to partition coefficient and charge density on the pharmacophore., 55 (3): [PMID:17263479] [10.1021/jf0623440] |
| 4. Zhang A, Kayser H, Maienfisch P, Casida JE.. (2000) Insect nicotinic acetylcholine receptor: conserved neonicotinoid specificity of [(3)H]imidacloprid binding site., 75 (3): [PMID:10936213] [10.1046/j.1471-4159.2000.751294.x] |
| 5. Moriya K, Shibuya K, Hattori Y, Tsuboi S, Shiokawa K, Kagabu S.. (1993) Structural Modification of the 6-Chloropyridyl Moiety in the Imidacloprid, Skeleton: Introduction of a Five-membered Heteroaromatic Ring and the Resulting Insecticidal Activity., 57 (1): [PMID:27316887] [10.1271/bbb.57.127] |
| 6. Ihara M, Brown LA, Ishida C, Okuda H, Sattelle DB, Matsuda K. (2006) Actions of imidacloprid, clothianidin and related neonicotinoids on nicotinic acetylcholine receptors of American cockroach neurons and their relationships with insecticidal potency, 31 (1): [10.1584/jpestics.31.35] |
| 7. Kagabu S. (2008) Pharmacophore of neonicotinoid insecticides, 33 (1): [10.1584/jpestics.R07-05] |
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