ID: ALA2269822
Max Phase: Preclinical
Molecular Formula: C7H8ClN5O3S
Molecular Weight: 277.69
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=[N+]([O-])/N=C1\NCOCN1Cc1cnc(Cl)s1
Standard InChI: InChI=1S/C7H8ClN5O3S/c8-6-9-1-5(17-6)2-12-4-16-3-10-7(12)11-13(14)15/h1H,2-4H2,(H,10,11)
Standard InChI Key: LOXCNVOJGRNBFX-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 277.69 | Molecular Weight (Monoisotopic): 277.0036 | AlogP: 0.68 | #Rotatable Bonds: 3 |
| Polar Surface Area: 92.89 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.40 | CX LogP: 0.81 | CX LogD: 0.81 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.65 | Np Likeness Score: -0.89 |
| 1. 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] |
Source(1):
