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ID: ALA2288189
Max Phase: Preclinical
Molecular Formula: C23H22BrClN8O5S
Molecular Weight: 637.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C#N)cc(C(=O)NC(C)(C)CS(C)(=O)=N[N+](=O)[O-])c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
Standard InChI: InChI=1S/C23H22BrClN8O5S/c1-13-8-14(11-26)9-15(21(34)29-23(2,3)12-39(4,38)31-33(36)37)19(13)28-22(35)17-10-18(24)30-32(17)20-16(25)6-5-7-27-20/h5-10H,12H2,1-4H3,(H,28,35)(H,29,34)
Standard InChI Key: UNGDYIIVZRMKMA-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: 637.90 | Molecular Weight (Monoisotopic): 636.0306 | AlogP: 3.91 | #Rotatable Bonds: 8 |
| Polar Surface Area: 185.27 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.85 | CX Basic pKa: | CX LogP: 3.30 | CX LogD: 3.30 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.27 | 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):