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ID: ALA2288492
Max Phase: Preclinical
Molecular Formula: C15H14F4N6O6S
Molecular Weight: 482.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)C(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(OC(F)F)n1
Standard InChI: InChI=1S/C15H14F4N6O6S/c1-25(2)11(26)7-4-3-5-20-10(7)32(28,29)24-15(27)23-14-21-8(30-12(16)17)6-9(22-14)31-13(18)19/h3-6,12-13H,1-2H3,(H2,21,22,23,24,27)
Standard InChI Key: YHCVXSLPIDPVKU-UHFFFAOYSA-N
Associated Targets(non-human)
Xanthium strumarium 250 Activities
Persicaria longiseta 53 Activities
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Sida spinosa 38 Activities
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Triticum aestivum 1582 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: 482.37 | Molecular Weight (Monoisotopic): 482.0632 | AlogP: 1.29 | #Rotatable Bonds: 8 |
| Polar Surface Area: 152.71 | Molecular Species: ACID | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.98 | CX Basic pKa: 1.39 | CX LogP: 2.63 | CX LogD: 1.70 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.53 | Np Likeness Score: -1.59 |
References
| 1. MURAI S, HAGA T, SAKASHITA N, NAKAMURA Y, HONDA C, HONZAWA S, KIMURA F, TSUJII Y, NISHIYAMA R. (1995) Synthesis and Herbicidal Activity of Sulfonylureas; SL-950 and Its Related Compounds, 20 (4): [10.1584/jpestics.20.453] |
Source
Source(1):