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ID: ALA2288188
Max Phase: Preclinical
Molecular Formula: C23H24BrClN8O4S
Molecular Weight: 623.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN=S(=O)(CC(C)NC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl)NOC
Standard InChI: InChI=1S/C23H24BrClN8O4S/c1-13-8-15(11-26)9-16(22(34)29-14(2)12-38(36,27-3)32-37-4)20(13)30-23(35)18-10-19(24)31-33(18)21-17(25)6-5-7-28-21/h5-10,14H,12H2,1-4H3,(H,29,34)(H,30,35)(H,27,32,36)
Standard InChI Key: UHXLOLLSWGORAM-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: 623.92 | Molecular Weight (Monoisotopic): 622.0513 | AlogP: 3.40 | #Rotatable Bonds: 9 |
| Polar Surface Area: 163.39 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.98 | CX Basic pKa: | CX LogP: 3.59 | CX LogD: 3.59 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.31 | Np Likeness Score: -1.56 |
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):