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ID: ALA2288195
Max Phase: Preclinical
Molecular Formula: C25H25ClF3N7O4S
Molecular Weight: 612.03
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C#N)cc(C(=O)NC(C)(C)CS(C)(=N)=O)c1NC(=O)c1cc(OCC(F)(F)F)nn1-c1ncccc1Cl
Standard InChI: InChI=1S/C25H25ClF3N7O4S/c1-14-8-15(11-30)9-16(22(37)34-24(2,3)13-41(4,31)39)20(14)33-23(38)18-10-19(40-12-25(27,28)29)35-36(18)21-17(26)6-5-7-32-21/h5-10,31H,12-13H2,1-4H3,(H,33,38)(H,34,37)
Standard InChI Key: WCITVPPKHCYYAZ-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: 612.03 | Molecular Weight (Monoisotopic): 611.1329 | AlogP: 4.48 | #Rotatable Bonds: 9 |
| Polar Surface Area: 162.85 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.73 | CX Basic pKa: 2.95 | CX LogP: 3.93 | CX LogD: 3.93 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.32 | Np Likeness Score: -1.71 |
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):