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ID: ALA2289014
Max Phase: Preclinical
Molecular Formula: C13H16N6O7S
Molecular Weight: 400.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cnn(C)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
Standard InChI: InChI=1S/C13H16N6O7S/c1-19-10(7(6-14-19)11(20)26-4)27(22,23)18-13(21)17-12-15-8(24-2)5-9(16-12)25-3/h5-6H,1-4H3,(H2,15,16,17,18,21)
Standard InChI Key: JYOGELYHVLPIJT-UHFFFAOYSA-N
Associated Targets(non-human)
Oryza sativa 2923 Activities
Rotala indica 446 Activities
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Pontederia vaginalis 622 Activities
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Schoenoplectiella juncoides 1014 Activities
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Echinochloa crus-galli 3685 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: 400.37 | Molecular Weight (Monoisotopic): 400.0801 | AlogP: -0.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 163.63 | Molecular Species: ACID | HBA: 11 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.04 | CX Basic pKa: 2.68 | CX LogP: 0.63 | CX LogD: -0.30 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.61 | Np Likeness Score: -1.25 |
References
| 1. YAMAMOTO S, SATO T, IWASAWA Y, SUZUKI F, IKAI T, SUZUKI K, NAWAMAKI T. (1990) Selective Herbicidal Activities of Ethyl 5-(4, 6-Dimethoxypyrimidin-2-ylcarbamoylsulfamoyl)-1-methylpyrazole-4-carboxylate and Its Related Compounds, 15 (4): [10.1584/jpestics.15.531] |
Source
Source(1):