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ID: ALA2288186
Max Phase: Preclinical
Molecular Formula: C21H22BrCl2N7O3S
Molecular Weight: 603.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNS(=N)(=O)CC(C)NC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
Standard InChI: InChI=1S/C21H22BrCl2N7O3S/c1-11-7-13(23)8-14(20(32)28-12(2)10-35(25,34)26-3)18(11)29-21(33)16-9-17(22)30-31(16)19-15(24)5-4-6-27-19/h4-9,12H,10H2,1-3H3,(H,28,32)(H,29,33)(H2,25,26,34)
Standard InChI Key: FGINOQHLEYIXDG-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: 603.33 | Molecular Weight (Monoisotopic): 601.0065 | AlogP: 4.20 | #Rotatable Bonds: 8 |
| Polar Surface Area: 141.86 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.89 | CX Basic pKa: | CX LogP: 3.97 | CX LogD: 3.97 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.31 | Np Likeness Score: -1.59 |
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):