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ID: ALA2288187
Max Phase: Preclinical
Molecular Formula: C24H27BrClN9O3S
Molecular Weight: 636.96
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)NN(C)C
Standard InChI: InChI=1S/C24H27BrClN9O3S/c1-14-9-16(12-27)10-17(23(36)30-15(2)13-39(38,28-3)33-34(4)5)21(14)31-24(37)19-11-20(25)32-35(19)22-18(26)7-6-8-29-22/h6-11,15H,13H2,1-5H3,(H,30,36)(H,31,37)(H,28,33,38)
Standard InChI Key: QGNLGZMEBPIZQM-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: 636.96 | Molecular Weight (Monoisotopic): 635.0829 | AlogP: 3.31 | #Rotatable Bonds: 9 |
| Polar Surface Area: 157.40 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.79 | CX Basic pKa: 0.67 | CX LogP: 3.09 | CX LogD: 3.09 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.30 | Np Likeness Score: -1.52 |
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):