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ID: ALA2288190
Max Phase: Preclinical
Molecular Formula: C22H22BrClN8O3S
Molecular Weight: 593.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNS(=N)(=O)CC(C)NC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
Standard InChI: InChI=1S/C22H22BrClN8O3S/c1-12-7-14(10-25)8-15(21(33)29-13(2)11-36(26,35)27-3)19(12)30-22(34)17-9-18(23)31-32(17)20-16(24)5-4-6-28-20/h4-9,13H,11H2,1-3H3,(H,29,33)(H,30,34)(H2,26,27,35)
Standard InChI Key: QODJTVJJCOAMJE-UHFFFAOYSA-N
Associated Targets(non-human)
Ryanodine receptor 15 Activities
Ryanodien receptor 32 Activities
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Myzus persicae 1112 Activities
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Plutella xylostella 1838 Activities
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Spodoptera littoralis 798 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: 593.89 | Molecular Weight (Monoisotopic): 592.0407 | AlogP: 3.42 | #Rotatable Bonds: 8 |
| Polar Surface Area: 165.65 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.79 | CX Basic pKa: | CX LogP: 3.22 | CX LogD: 3.22 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.31 | Np Likeness Score: -1.61 |
References
| 1. Gnamm C, Jeanguenat A, Dutton AC, Grimm C, Kloer DP, Crossthwaite AJ.. (2012) Novel diamide insecticides: sulfoximines, sulfonimidamides and other new sulfonimidoyl derivatives., 22 (11): [PMID:22552196] [10.1016/j.bmcl.2012.03.106] |
Source
Source(1):