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ID: ALA2272950
Max Phase: Preclinical
Molecular Formula: C8H7N3S
Molecular Weight: 177.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nsc(-c2cccnc2)n1
Standard InChI: InChI=1S/C8H7N3S/c1-6-10-8(12-11-6)7-3-2-4-9-5-7/h2-5H,1H3
Standard InChI Key: PLRFDKKPAQZTFT-UHFFFAOYSA-N
Associated Targets(non-human)
Nicotinic acetylcholine receptor alpha 5 subunit 134 Activities
Muscarinic acetylcholine receptor DM1 50 Activities
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Nilaparvata lugens 786 Activities
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Aphis craccivora 935 Activities
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Nephotettix cincticeps 805 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: 177.23 | Molecular Weight (Monoisotopic): 177.0361 | AlogP: 1.91 | #Rotatable Bonds: 1 |
| Polar Surface Area: 38.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.87 | CX LogP: 1.51 | CX LogD: 1.51 |
| Aromatic Rings: 2 | Heavy Atoms: 12 | QED Weighted: 0.67 | Np Likeness Score: -1.94 |
References
| 1. Suzuki J, Okamura D, Gushikawa T, Hirai K, Ando T. (2011) Synthesis and insecticidal activity of 1,2,4-oxadiazole and 1,2,4-thiadiazole derivatives, 36 (3): [10.1584/jpestics.G11-28] |
Source
Source(1):