| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2288495
Max Phase: Preclinical
Molecular Formula: C14H15ClN6O5S
Molecular Weight: 414.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(Cl)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1
Standard InChI: InChI=1S/C14H15ClN6O5S/c1-21(2)12(22)8-5-4-6-16-11(8)27(24,25)20-14(23)19-13-17-9(15)7-10(18-13)26-3/h4-7H,1-3H3,(H2,17,18,19,20,23)
Standard InChI Key: ASYSNEJDLNCKRP-UHFFFAOYSA-N
Associated Targets(non-human)
Sida spinosa 38 Activities
Xanthium strumarium 250 Activities
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Zea mays 820 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 414.83 | Molecular Weight (Monoisotopic): 414.0513 | AlogP: 0.75 | #Rotatable Bonds: 5 |
| Polar Surface Area: 143.48 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.98 | CX Basic pKa: 0.88 | CX LogP: 1.17 | CX LogD: 0.24 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.68 | Np Likeness Score: -1.77 |
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):