| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2288509
Max Phase: Preclinical
Molecular Formula: C16H18N6O8S
Molecular Weight: 454.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)N(C)C(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
Standard InChI: InChI=1S/C16H18N6O8S/c1-22(16(25)30-4)13(23)9-6-5-7-17-12(9)31(26,27)21-15(24)20-14-18-10(28-2)8-11(19-14)29-3/h5-8H,1-4H3,(H2,18,19,20,21,24)
Standard InChI Key: QCWNWRCZOXUKCT-UHFFFAOYSA-N
Associated Targets(non-human)
Zea mays 820 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 454.42 | Molecular Weight (Monoisotopic): 454.0907 | AlogP: 0.24 | #Rotatable Bonds: 6 |
| Polar Surface Area: 179.01 | Molecular Species: ACID | HBA: 11 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.98 | CX Basic pKa: 2.68 | CX LogP: 1.16 | CX LogD: 0.23 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.61 | Np Likeness Score: -1.24 |
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):