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ID: ALA2288192
Max Phase: Preclinical
Molecular Formula: C23H23BrClN7O3S
Molecular Weight: 592.91
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(Br)nn1-c1ncccc1Cl
Standard InChI: InChI=1S/C23H23BrClN7O3S/c1-13-8-14(11-26)9-15(21(33)30-23(2,3)12-36(4,27)35)19(13)29-22(34)17-10-18(24)31-32(17)20-16(25)6-5-7-28-20/h5-10,27H,12H2,1-4H3,(H,29,34)(H,30,33)
Standard InChI Key: MSRCIGLFHONFJM-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: 592.91 | Molecular Weight (Monoisotopic): 591.0455 | AlogP: 4.30 | #Rotatable Bonds: 7 |
| Polar Surface Area: 153.62 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.85 | CX Basic pKa: 2.95 | CX LogP: 3.51 | CX LogD: 3.51 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.37 | 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):